1,2-Dihydro-3H-1,2,4-triazol-3-one supplier

Name
1,2-Dihydro-3H-1,2,4-triazol-3-one
EINECS 213-214-6
CAS No. 930-33-6
Article Data32
CAS DataBase
Density 1.81 g/cm³
Solubility 76g/L at 20℃
Melting Point 234-235 °C
Formula C₂H₃N₃O
Boiling Point 412.6 °C at 760 mmHg
Molecular Weight 85.0653
Flash Point 203.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms s-Triazol-3-ol(7CI);D2-1,2,4-Triazolin-5-one(6CI,8CI);1H-1,2,4-Triazol-3-ol;NSC 119861;NSC 153380;1,2,4-Triazole-3-ol;
PSA 61.54000
LogP -0.90200

Synthetic route

: 563-41-7
semicarbazide hydrochloride

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With trimethyl orthoformate In methanol; toluene	100%

: N4-semicarbazide hydrochloride

: 149-73-5
trimethyl orthoformate

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
In methanol at 20℃; for 2h;	100%

: 64-18-6
formic acid

: 563-41-7
semicarbazide hydrochloride

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
In water at 106℃; for 4h;	95%
for 2h; Heating;	86%
at 90 - 106℃; for 7h;	82%
at 75℃; for 6h;	81%

: 563-41-7
semicarbazide hydrochloride

: 122-51-0
orthoformic acid triethyl ester

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
for 2.5h; Heating;	91%
for 2h; Condensation; Heating;

: 1003-35-6
5-amino-2,4-dihydro-3H-1,2,4-triazol-3-one

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With acetic acid; sodium nitrite for 4h; Deamination;	74%

: 4538-16-3
5-oxo-4,5-dihydro-1,2,4-triazole-3-carboxylic acid

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Heating;	63%

: 29983-26-4
2-ethyl-2,4-dihydro-[1,2,4]triazole-3-thione

A: 4114-42-5
2-ethyl-1,2,4-triazol-3(2H)-one

B: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
at 800℃; under 0.01 Torr;	A 60% B 2%

: 537698-45-6
2-β-cyanoethyl-1,2,4-triazol-3(2H)-one

A: 107-13-1
acrylonitrile

B: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
at 800℃; under 0.01 Torr;	A 43% B 4%

: 4-p-chlorobenzylideneimino-1,2,4-triazol-3(2H)-one

A: 623-03-0
4-Cyanochlorobenzene

B: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
at 500℃; under 0.01 Torr;	A n/a B 25%

: 290-87-9
1,3,5-Triazine

: 4426-72-6, 51433-48-8
hydrazine carboxamide

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 4426-72-6, 51433-48-8
hydrazine carboxamide

: 122-51-0
orthoformic acid triethyl ester

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 4-chlorobenzylidenimino-2-ethyl-1,2,4-triazol-3(2H)-one

A: 623-03-0
4-Cyanochlorobenzene

B: 4114-42-5
2-ethyl-1,2,4-triazol-3(2H)-one

C: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
at 226.85℃; under 0.01 Torr; Kinetics; Activation energy; Further Variations:; Temperatures;

...Expand

: 4-chlorobenzylidenimino-2-β-cyanoethyl-1,2,4-triazol-3(2H)-one

A: 623-03-0
4-Cyanochlorobenzene

B: 107-13-1
acrylonitrile

C: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

D: 537698-45-6
2-β-cyanoethyl-1,2,4-triazol-3(2H)-one

Conditions

Conditions	Yield
at 226.85℃; under 0.01 Torr; Kinetics; Activation energy; Further Variations:; Temperatures;

...Expand

: 61-82-5
3(5)-amino-1,2,4-triazole

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With sulfuric acid; sodium nitrite at 5 - 100℃; for 10h;
With sulfuric acid; sodium nitrite In water at 5 - 100℃; for 2h;

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 932-64-9
3-nitro-1,2,4-triazol-5-one

Conditions

Conditions	Yield
With sulfuric acid; nitric acid In water at 65℃; for 2h;	96%
With nitric acid at 50 - 85℃; for 0.5h;	84%
With nitric acid at 54.9 - 59.9℃;
With sulfuric acid; nitric acid
With sulfuric acid; nitric acid In water at 65℃; for 2h;

: 935-02-4
2-cyano-1-phenylacetylene

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 83749-87-5
2,4-bis(1-phenyl-2-cyanovinylene)-1,2,4-triazol-3-one

Conditions

Conditions	Yield
	88%

: 768-95-6
1-adamanthanol

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 1-(1-adamantyl)-1,2,4-triazol-5(1H,4H)-one

Conditions

Conditions	Yield
With sulfuric acid In water at 20℃; for 1.25h;	84%

: 50-00-0
formaldehyd

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 4,4'-Methylenebis-1,2,4-triazole-5,5-dione

Conditions

Conditions	Yield
With hydrogenchloride; water Alkylation; Heating;	75%

: 50-00-0
formaldehyd

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 78663-81-7
1,4-dihydroxymethyl-1,2,4-triazol-5-one

Conditions

Conditions	Yield
In water; acetone for 8h; Ambient temperature;	70%

: 768-95-6
1-adamanthanol

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 1,4-di(1-adamantyl)-1,2,4-triazol-5(1H,4H)-one

Conditions

Conditions	Yield
With sulfuric acid In water at 20℃; for 26h;	70%

: copper(II) nitrate trihydrate

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: diaquadi(1,2,4-triazol-5-one)copper(II) nitrate

Conditions

Conditions	Yield
In water aq. soln. of Cu-salt was added dropwise to aq. soln. of N-compd. at 70 °C in 40 min, stirring at this temp. for 20 min; cooling to room temp., slow evapn. at room temp., crystn. for about 5 weeks, elem. anal.;	65%

: zinc(II) nitrate hexahydrate

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: diaquadi(1,2,4-triazol-5-one)zinc(II) nitrate

Conditions

Conditions	Yield
In methanol; water 1,2,4-triazole-5-one dissolved in H2O was dropped into soln. of Zn salt in EtOH at 60°C; mixt. stirred for about 30 min; ppt. has been leached; filtrate was left at room temp. for 20 ds to obtain single crystals; ppt. washed (anhyd. alc.) for 3 times; dried at roomtemp.; elem. anal.;	63%

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 3019-04-3
iodoacetone

: 1557156-13-4
2-(2-oxopropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
In dimethyl sulfoxide at 25℃;	62%

: 76-84-6
triphenylmethyl alcohol

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 895135-99-6
C21H17N3O

Conditions

Conditions	Yield
Stage #1: triphenylmethyl alcohol; 2,4-dihydro-1,2,4-triazol-3-one With toluene-4-sulfonic acid In toluene for 20h; Heating / reflux; Stage #2: With sodium hydrogencarbonate In water; toluene	60%

: 7647-01-0
hydrogenchloride

: cobalt(II) chloride hexahydrate

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: [CoCl2(1,2,4-triazole-5-one)2](n)

Conditions

Conditions	Yield
In ethanol; water ligand dissolved in H2O mixed with soln. of CoCl2*6H2O in EtOH at 60°C; ppt. was obtained; HCl added until solid dissolved; soln. was left at room temp. for 15 ds; crystals were obtained; elem. anal.;	48%

...Expand

: 55984-19-5
2-iodo-1-(thien-2-yl)ethan-1-one

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 4-[2-oxo-2-(2-thienyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
In dimethyl sulfoxide at 25℃;	46%

: 212203-09-3
N-(2,4-difluorophenyl)-N-isopropylcarbamoyl chloride

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: N-(2,4-difluorophenyl)-N-isopropyl-5-oxo-1H-1,2,4-triazole-4-carboxamide

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-1,2,4-triazol-3-one With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 0.5h; Stage #2: N-(2,4-difluorophenyl)-N-isopropylcarbamoyl chloride In N,N-dimethyl-formamide at 25 - 100℃; for 2h;	45%

: 1-(1,1'-biphenyl)-4-yl-2-iodo-1-ethanone

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 1557156-15-6
2-[2-(1,1'-biphenyl)-4-yl-2-oxoethyl]-2,4-dihydro-3-1,2,4-triazol-3-one

Conditions

Conditions	Yield
In dimethyl sulfoxide at 25℃;	39%

: 100-44-7
benzyl chloride

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

A: 98292-37-6
4-Benzyl-1,2,4-triazol-3(2H)-one

B: 34773-85-8
2,4-dibenzyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With sodium methylate In N,N-dimethyl-formamide for 4.5h; Ambient temperature;	A 33% B 16%

...Expand

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 589-15-1
1-bromomethyl-4-bromobenzene

: 4-[(4-bromophenyl)methyl]-1H-1,2,4-triazol-5-one

Conditions

Conditions	Yield
Stage #1: 2,4-dihydro-1,2,4-triazol-3-one With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #2: 1-bromomethyl-4-bromobenzene In N,N-dimethyl-formamide at 20℃; for 16h;	23.9%

: 212203-09-3
N-(2,4-difluorophenyl)-N-isopropylcarbamoyl chloride

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: N,N-bis(2,4-difluorophenyl)-N,N-diisopropyl-5-oxo-1,2,4-triazole-1,4-dicarboxamide

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 25 - 90℃; for 3h;	23%

: 501939-82-8
(5R)-methanesulfonic acid 3-(3-fluoro-4-iodophenyl)-2-oxo-oxazolidin-5-ylmethyl ester

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: (R)-3-(3-fluoro-4-iodophenyl)-5-((5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)oxazolidin-2-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 90℃;	21%

: 24424-99-5
di-tert-butyl dicarbonate

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: tert-butyl 5-oxo-1,5-dihydro-4H-1,2,4-triazole-4-carboxylate

Conditions

Conditions	Yield
With dmap; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 18h;	14%

: 1208348-78-0
5-[5-amino-4-(3-chloro-5-trifluoromethylphenyl)-3-trifluoromethylpyrazol-1-yl]-2-fluorobenzonitrile

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 1208339-62-1
5-[5-amino-4-(3-chloro-5-trifluoromethylphenyl)-3-trifluoromethylpyrazol-1-yl]-2-(5-oxo-4,5-dihydro[1,2,4]triazol-1-yl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 0.25h;	12%

: 1007571-61-0
3-(6-bromo-3-(bromomethyl)-2-fluorophenoxy)-5-chlorobenzonitrile

: 930-33-6
2,4-dihydro-1,2,4-triazol-3-one

: 1095279-87-0
3-[6-Bromo-2-fluoro-3-(5-oxo-1,5-dihydro-[1,2,4]triazol-4-ylmethyl)-phenoxy]-5-chloro-benzonitrile

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In acetonitrile at 85℃; for 2h;	10%

1,2-Dihydro-3H-1,2,4-triazol-3-one Specification

The 3H-1,2,4-Triazol-3-one,1,2-dihydro-, with the CAS registry number 930-33-6, is also known as 1,2,4-Triazole-3-ol. Its EINECS number is 213-214-6. This chemical's molecular formula is C₂H₃N₃O and molecular weight is 85.06. What's more, its systematic name is 1,2-Dihydro-3H-1,2,4-triazol-3-one. Its classification codes are: TSCA Flag P; TSCA Flag S. It should stored at room temperature.

Physical properties of 3H-1,2,4-Triazol-3-one,1,2-dihydro- are: (1)ACD/LogP: -1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.5; (4)ACD/LogD (pH 7.4): -1.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.37; (8)ACD/KOC (pH 7.4): 3.94; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.91 Å²; (13)Index of Refraction: 1.753; (14)Molar Refractivity: 19.22 cm³; (15)Molar Volume: 46.9 cm³; (16)Polarizability: 7.62×10^-24cm³; (17)Surface Tension: 82.6 dyne/cm; (18)Density: 1.81 g/cm³; (19)Flash Point: 203.4 °C; (20)Enthalpy of Vaporization: 69.11 kJ/mol; (21)Boiling Point: 412.6 °C at 760 mmHg; (22)Vapour Pressure: 2.13E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=NC(=O)NN1
(2)InChI: InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
(3)InChIKey: LZTSCEYDCZBRCJ-UHFFFAOYSA-N

Product Name

1,2-Dihydro-3H-1,2,4-triazol-3-one

Synthetic route

1,2-Dihydro-3H-1,2,4-triazol-3-one Specification

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