2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one supplier

Name
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one
EINECS 278-009-6
CAS No. 74853-07-9
Article Data8
CAS DataBase
Density 1.3g/cm³
Solubility
Melting Point 270-277°C (dec.)
Formula C₁₉H₂₁N₅O₂
Boiling Point
Molecular Weight 351.408
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Posaconazole inter-5;4-[4-[4-(4-Methoxyphenyl)piperazino]phenyl]-3,4-dihydro-2H-1,2,4-triazole-3-one;2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one;
PSA 66.39000
LogP 2.02580

Synthetic route

: 3473-63-0
formamidine acetic acid

: 74852-89-4
N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
for 3h; Reflux;	86%
In N,N-dimethyl-formamide at 130℃; for 3h;	85%
With acetic acid In N,N-dimethyl-formamide at 80℃;
With acetic acid In N,N-dimethyl-formamide at 130℃; for 3h; Inert atmosphere;

: 6313-33-3
formamidine hydrochloride

: 74852-89-4
N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With sodium acetate In butan-1-ol	28%

: 74852-89-4
N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide

: 143-37-3
acetamidine

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
In dimethyl sulfoxide at 160℃; for 2h;	28%

: 38212-30-5
1-(4-methoxyphenyl)piperazine

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 67 percent / K2CO3 / dimethylsulfoxide / 120 °C 2: 74 percent / H2, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating 3: 61 percent / pyridine / CHCl3 / 3 h 4: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 5: 28 percent / NaOAc / butan-1-ol View Scheme

: 100-00-5
4-chlorobenzonitrile

hydrosulfite sodium: hydrosulfite sodium

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 67 percent / K2CO3 / dimethylsulfoxide / 120 °C 2: 74 percent / H2, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating 3: 61 percent / pyridine / CHCl3 / 3 h 4: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 5: 28 percent / NaOAc / butan-1-ol View Scheme

: 74852-62-3
4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-phenylamine

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 61 percent / pyridine / CHCl3 / 3 h 2: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 3: 28 percent / NaOAc / butan-1-ol View Scheme

: 74852-61-2
1-(4-methoxyphenyl)-4-(4-nitrophenyl)-piperazine

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 74 percent / H2, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating 2: 61 percent / pyridine / CHCl3 / 3 h 3: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 4: 28 percent / NaOAc / butan-1-ol View Scheme

: 74853-06-8
phenyl (4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)carbamate

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 2: 28 percent / NaOAc / butan-1-ol View Scheme

: N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide

: 108-20-3
di-isopropyl ether

: 3473-63-0
formamidine acetic acid

: 108-10-1
4-methyl-2-pentanone

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With dimethyl sulfoxide

...Expand

: 539-74-2
Ethyl 3-bromopropionate

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: ethyl 3-(4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoate

Conditions

Conditions	Yield
Stage #1: Ethyl 3-bromopropionate With caesium carbonate In dimethyl sulfoxide at 20℃; for 0.5h; Inert atmosphere; Stage #2: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one In dimethyl sulfoxide at 90℃; for 12h; Inert atmosphere;	100%

: 105-36-2
ethyl bromoacetate

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: ethyl 2-(4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetate

Conditions

Conditions	Yield
Stage #1: ethyl bromoacetate With caesium carbonate In dimethyl sulfoxide at 20℃; for 0.5h; Inert atmosphere; Stage #2: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one In dimethyl sulfoxide at 90℃; for 12h; Inert atmosphere;	100%

: 4091-39-8
3-chloro-2-butanone

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 250255-72-2
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methyl-2-oxopropyl)-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide; toluene at 110℃; for 16h;	97%

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 120293-79-0
(4S,5R)-4,5-dimethyl-1,3,2-dioxathiolane-2,2-dioxide

: 2-((1S,2R)-2-hydroxy-1-methylpropyl)-4-{4-[4-(4-methoxyphenyl)-piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one With potassium tert-butylate In N,N-dimethyl acetamide at 100℃; for 1h; Stage #2: (4S,5R)-4,5-dimethyl-1,3,2-dioxathiolane-2,2-dioxide In N,N-dimethyl acetamide at 50 - 60℃; for 2h; Stage #3: With sulfuric acid In N,N-dimethyl acetamide at 60℃; enantioselective reaction;	84%

: 109-65-9
1-bromo-butane

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 89848-15-7
1-butyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one With potassium carbonate In dimethyl sulfoxide at 20℃; for 1h; Inert atmosphere; Stage #2: 1-bromo-butane With potassium iodide In dimethyl sulfoxide at 80℃; Inert atmosphere;	73%
With potassium carbonate; potassium iodide In dimethyl sulfoxide at 80℃;	73%
With potassium hydroxide In dimethyl sulfoxide for 14h;	61%

: 61530-30-1
(R)-sec-butyl 4-methylbenzenesulfonate

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 153896-47-0
(S)-2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate In dimethyl sulfoxide at 20℃;	73%
With potassium hydroxide In dimethyl sulfoxide at 40℃; for 96h;	51%
With 18-crown-6 ether; potassium carbonate In dimethyl sulfoxide at 20℃;	36%

: 50896-54-3
(S)-(+)-1-methylpropyl p-toluenesulfonate

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 149809-44-9
(R)-2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate In dimethyl sulfoxide at 20℃;	73%

: 106-94-5
propyl bromide

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 74852-92-9
4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate In dimethyl sulfoxide at 20℃; Inert atmosphere;	69%
With potassium hydroxide In dimethyl sulfoxide for 14h;	65%
With caesium carbonate In 1-methyl-pyrrolidin-2-one at 20 - 110℃; for 18h; Inert atmosphere;

: 111-83-1
1-bromo-octane

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 1339803-81-4
4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1-octyl-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one With potassium carbonate In dimethyl sulfoxide at 20℃; for 1h; Inert atmosphere; Stage #2: 1-bromo-octane With potassium iodide In dimethyl sulfoxide at 80℃; Inert atmosphere;	69%

: 78-77-3
Isobutyl bromide

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 89848-16-8
1-isobutyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one With potassium carbonate In dimethyl sulfoxide at 20℃; for 1h; Inert atmosphere; Stage #2: Isobutyl bromide With potassium iodide In dimethyl sulfoxide at 80℃; Inert atmosphere;	67%
With potassium hydroxide In dimethyl sulfoxide for 14h;	57%

: 78-76-2, 5787-31-5
s-butyl bromide

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 252964-68-4
2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With 18-crown-6 ether for 12h;	67%
With caesium carbonate In 1-methyl-pyrrolidin-2-one at 20 - 110℃; for 18h; Inert atmosphere;

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 79538-90-2
4-{4-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With hydrogen bromide Heating;	61%

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 66605-85-4
6-phenylhexyl p-toluenesulfonate

: 1339803-82-5
4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1-(6-phenylhexyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one With potassium carbonate In dimethyl sulfoxide at 20℃; for 1h; Inert atmosphere; Stage #2: 6-phenylhexyl p-toluenesulfonate With potassium iodide In dimethyl sulfoxide at 80℃; Inert atmosphere;	61%

: 21856-53-1
toluene-4-sulphonic acid cyclopentylmethyl ester

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 1339803-80-3
1-(cyclopentylmethyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one With potassium carbonate In dimethyl sulfoxide at 20℃; for 1h; Inert atmosphere; Stage #2: toluene-4-sulphonic acid cyclopentylmethyl ester With potassium iodide In dimethyl sulfoxide at 80℃; Inert atmosphere;	59%

: 3813-69-2
2-pentyl tosylate

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 1339803-77-8
4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1-(pentan-2-yl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate In dimethyl sulfoxide at 20℃; Inert atmosphere;	57%

: 1809-10-5
3-bromopentane

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 184177-74-0
4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1-(pentan-3-yl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one With potassium carbonate In dimethyl sulfoxide at 20℃; for 1h; Inert atmosphere; Stage #2: 3-bromopentane With potassium iodide In dimethyl sulfoxide at 80℃; Inert atmosphere;	56%

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 107-82-4
i-pentyl bromide

: 1339803-78-9
1-isopentyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one With potassium carbonate In dimethyl sulfoxide at 20℃; for 1h; Inert atmosphere; Stage #2: i-pentyl bromide With potassium iodide In dimethyl sulfoxide at 80℃; Inert atmosphere;	56%

: 110-53-2
1-Bromopentane

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 1339803-76-7
4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1-pentyl-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one With potassium carbonate In dimethyl sulfoxide at 20℃; for 1h; Inert atmosphere; Stage #2: 1-Bromopentane With potassium iodide In dimethyl sulfoxide at 80℃; Inert atmosphere;	53%

: 2417-72-3
Methyl 4-(bromomethyl)benzoate

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 895136-26-2
C28H29N5O4

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 150℃; for 0.25h; Microwave heating;	49%

: 106757-36-2
(4R,5R)-4,5-dimethyl-1,3,2-dioxathiolane 2,2-dioxide

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: C23H28N5O5S(1-)*K(1+)

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one With 18-crown-6 ether; potassium carbonate In N,N-dimethyl-formamide at 85℃; for 1h; Stage #2: (4R,5R)-4,5-dimethyl-1,3,2-dioxathiolane-2,2-dioxide In N,N-dimethyl-formamide at 85℃; for 18h;	48%

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 75-26-3
isopropyl bromide

: 89848-14-6
1-isopropyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
With potassium hydroxide In dimethyl sulfoxide for 14h;	47%

: 2307-69-9
toluene-4-sulfonic acid isopropyl ester

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 89848-14-6
1-isopropyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate In dimethyl sulfoxide at 20℃; Inert atmosphere;	47%

: 74-96-4
ethyl bromide

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 74852-95-2
1-ethyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
With potassium hydroxide In dimethyl sulfoxide for 14h;	44%

: 74-83-9
methyl bromide

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 74852-91-8
4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1-methyl-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
With potassium hydroxide In dimethyl sulfoxide for 14h;	35%

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 80-40-0
ethyl ester of p-toluenesulfonic acid

: 74852-95-2
1-ethyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate In dimethyl sulfoxide at 20℃; Inert atmosphere;	32%

: C18H21BrO5S

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: C31H37N5O4

Conditions

Conditions	Yield
With caesium carbonate In dimethyl sulfoxide at 85℃; for 12h;	30%

: 108-85-0
1-bromocyclohexane

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: 1339803-79-0
1-cyclohexyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate In dimethyl sulfoxide at 20℃; Inert atmosphere;	24%

2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one Specification

The 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one with cas registry number of 74853-07-9, has the systematic name of 4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one. And its IUPAC named is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one.

Physical properties about this chemical are: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.07; (4)ACD/LogD (pH 7.4): 0.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.02; (7)ACD/KOC (pH 5.5): 7.04; (8)ACD/KOC (pH 7.4): 73.86; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.62 Å²; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 99.94 cm³; (15)Molar Volume: 269 cm³; (16)Polarizability: 39.62×10^-24cm³; (17)Surface Tension: 53.6 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N/N=C\N1c4ccc(N3CCN(c2ccc(OC)cc2)CC3)cc4;
(2)InChI: InChI=1/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25);
(3)InChIKey: SEHQVBVJJRRRSG-UHFFFAOYAE;
(4)Std. InChI: InChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25);
(5)Std. InChIKey: SEHQVBVJJRRRSG-UHFFFAOYSA-N

Product Name

2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one

Synthetic route

2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one Specification

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