3-Chloromethyl-1,2,4-triazolin-5-one supplier

Name
5-CHLOROMETHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE
EINECS 607-678-2
CAS No. 252742-72-6
Article Data12
CAS DataBase
Density 1.837 g/cm³
Solubility
Melting Point 199°C(lit.)
Formula C₃H₄ClN₃O
Boiling Point 426 °C at 760 mmHg
Molecular Weight 133.537
Flash Point 211.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3H-1,2,4-Triazol-3-one,5-(chloromethyl)-1,2-dihydro-;5-(Chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one;5-Chloromethyl-2,3-dihydro-4H-1,2,4-triazol-3-one;5-Chloromethyl-2H-1,2,4-triazolin-3-one;
PSA 61.54000
LogP -0.16320

Synthetic route

: 563-41-7
semicarbazide hydrochloride

: 74974-54-2
2-chloro-1,1,1-trimethoxyethane

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
In methanol at 20℃; for 72h;	98%
In methanol at 20℃;	62%
In methanol at 20℃; for 72h;
In methanol at 20℃; for 144h;
In methanol at 20℃; for 3h;

: 24021-90-7
5-hydroxymethyl-2,4-dihydro[1,2,4]triazol-3-one

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
With thionyl chloride In acetonitrile at 5 - 20℃;	90.7%
With thionyl chloride In acetonitrile at 20℃; for 18h;	87%
With thionyl chloride In hexane; acetonitrile	87.4%
With thionyl chloride at 20℃; for 18h; Inert atmosphere;

: N4-semicarbazide hydrochloride

: 36743-66-5
ethyl chloroacetimidate hydrochloride

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
In ethanol at 20℃; for 35h;	62%

: N4-semicarbazide hydrochloride

: 70737-12-1
methyl 2-chloroacetimidate hydrochloride

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
In methanol for 70h;	60%

: 74974-54-2
2-chloro-1,1,1-trimethoxyethane

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

Conditions

Conditions	Yield
In methanol; toluene

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

: 74974-54-2
2-chloro-1,1,1-trimethoxyethane

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 83160-78-5
3-(aminomethyl)-1,4-dihydro-1,2,4-triazol-5-one

Conditions

Conditions	Yield
With ammonia In methanol at 20℃;	100%
With ammonia In methanol at 20℃;

: 1242175-38-7
(2S,3S)-2-[(1S)-1-(3,5-bis-trifluoro-methylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 1242175-40-1
C23H21F7N4O3

Conditions

Conditions	Yield
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃;	99.2%

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: (2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

: 170729-80-3
aprepitant

Conditions

Conditions	Yield
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃; for 3h;	99%

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 380499-06-9
(2R,3R)-2-[(1R)-1-(3,5-bis-trifluoro-methylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine

: 1148113-53-4
C23H21F7N4O3

Conditions

Conditions	Yield
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃;	99%

: 1242175-36-5
2-[1-(3,5-bis-trifluoro-methylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 1242175-34-3
C23H21F7N4O3

Conditions

Conditions	Yield
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃;	98.6%

: 170902-80-4
2-[1-(3,5-bis-trifluoro-methylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 172822-28-5
C23H21F7N4O3

Conditions

Conditions	Yield
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃;	98.6%

: 1185503-48-3
(2S,3R)-2-[(1R)-1-(3,5-bis-trifluoro-methylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 1185502-97-9
C23H21F7N4O3

Conditions

Conditions	Yield
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃;	98.2%
With potassium carbonate In N,N-dimethyl-formamide at 20℃;

: 327623-37-0
(2S,3R)-2-[(1S)-1-(3,5-bis-trifluoro-methylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 172822-29-6
5-[{(2S,3R)-2-((1S)-1-3,5-bis(trifluoro-methyl)phenylethoxy)-3-(4-fluorophenyl)-4-morpholinyl}methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃;	98%
With potassium carbonate In N,N-dimethyl-formamide at 20℃;

: 170729-79-0
(2R,3R)-2-[(1S)-1-(3,5-bis-trifluoro-methylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 170902-81-5
C23H21F7N4O3

Conditions

Conditions	Yield
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃;	98%

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: [2R-[2α(R*),3α]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride

: 170729-80-3
aprepitant

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 0 - 10℃; for 4h;	92%

: 538-37-4
dibenzyl phosphochloridate

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: C17H17ClN3O4P

Conditions

Conditions	Yield
With sodium hexamethyldisilazane In tetrahydrofuran at -5℃; Reagent/catalyst;	91%

: C14H13F6NO3

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: C17H16F6N4O4

Conditions

Conditions	Yield
With sodium hydroxide In acetonitrile at 30 - 40℃; for 2.5h;	89%

: 22737-36-6
O-Trimethylsilylhydroxylamine

: 19552-10-4
4-bromobenzyl mercaptan

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 935760-75-1
5-({[(4-bromophenyl)methyl]thio}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With potassium carbonate In tetrahydrofuran; N,N-dimethyl-formamide at 20℃; for 12h;	88%

...Expand

: 19552-10-4
4-bromobenzyl mercaptan

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 935760-75-1
5-({[(4-bromophenyl)methyl]thio}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 12h;	88%

: 990-91-0
dibenzyl [[bis(benzyloxy)phosphoryl]oxy]phosphonate

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: C17H17ClN3O4P

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran at -5℃;	86%

: 1155846-86-8
3-chloro-5-((2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 1338226-05-3
3-chloro-5-((2-oxo-1-((5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at -10 - 10℃; for 9h; Large scale;	81%

: 606929-58-2
Benzyl-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-amine

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 606929-61-7
5-[(Benzyl-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-amino)-methyl]-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 0℃; for 9h;	77%

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 171338-27-5
[2R-[2α(R*),3α]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

: 170729-80-3
aprepitant

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.5h;	68%

: 100-53-8
phenylmethanethiol

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 866602-60-0
5-[(benzylthio)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With potassium carbonate In DMF (N,N-dimethyl-formamide) at 20℃; for 20.5h;	61%

: 874481-18-2
N-(2,4-dichlorobenzyl)-7-[(3RS,5SR)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)-1,4-dihydroquinoline-3-carboxamide

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: N-(2,4-dichlorobenzyl)-7-{(3RS,5SR)-3,5-dimethyl-4-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)-1,4-dihydroquinoline-3-carboxamide

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In acetonitrile at 50℃;	40%

: 20348-23-6
3,4-dihydro-2H-pyrido[3,2-b ][1,4]oxazine

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: C10H11N5O2

Conditions

Conditions	Yield
Stage #1: 3,4-dihydro-2H-pyrido[3,2-b ][1,4]oxazine With potassium hexamethylsilazane In N,N-dimethyl-formamide; toluene at 0℃; for 0.333333h; Stage #2: 3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one In N,N-dimethyl-formamide; toluene at 20℃; for 2h;	36%

: cis-4-[[3,5-bis(trifluoromethyl)benzyl]oxy]-3-phenylpiperidine hydrochloride

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 5-[[cis-4-[[3,5-bis(trifluoromethyl)benzyl]oxy]-3-phenylpiperidinyl]methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With potassium carbonate In DMF (N,N-dimethyl-formamide); water at 0℃; for 3h;	29%

: 614731-22-5
4-(2-fluorophenoxymethyl)piperidine hydrochloride

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 614729-03-2
5-(4-(2-Fluorophenoxymethyl)piperidino]methyl-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With potassium carbonate In water; ethyl acetate; acetonitrile	21%

: 614729-48-5
2-(2-Fluorophenyl)-1-(piperidin-4-yl)ethanone hydrochloride

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 614729-09-8
5-[4-(2-(2-Fluorophenyl)acetyl]piperidino]methyl-2,4-dihydro-[1,2,4]triazol-3-one

Conditions

Conditions	Yield
With potassium carbonate In diethyl ether; water; ethyl acetate; acetonitrile	7%

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: 171338-27-5
[2R-[2α(R*),3α]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

: 172822-29-6
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃; for 4h;

: benzyl[(2S,3S)-2-phenyl-3-piperidinyl]carbamate

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: benzyl[(2S,3S)-1-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-phenyl-3-piperidinyl]carbamate

Conditions

Conditions	Yield
With potassium carbonate In DMF (N,N-dimethyl-formamide) at 20℃; for 1h;

3-Chloromethyl-1,2,4-triazolin-5-one Chemical Properties

Molecule structure of 3-Chloromethyl-1,2,4-triazolin-5-one (CAS NO.252742-72-6):

IUPAC Name: 5-(Chloromethyl)-1,2-dihydro-1,2,4-triazol-3-one
Molecular Weight: 133.53636 g/mol
Molecular Formula: C₃H₄ClN₃O
Density: 1.837 g/cm³
Boiling Point: 426 °C at 760 mmHg
Flash Point: 211.5 °C
Index of Refraction: 1.711
Molar Refractivity: 28.431 cm³
Molar Volume: 72.689 cm³
Surface Tension: 68.572 dyne/cm
Enthalpy of Vaporization: 70.71 kJ/mol
Vapour Pressure: 7.35E-08 mmHg at 25 °C
XLogP3-AA: -0.2
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Tautomer Count: 5
Exact Mass: 133.004289
MonoIsotopic Mass: 133.004289
Topological Polar Surface Area: 53.5
Heavy Atom Count: 8
Canonical SMILES: C(C1=NC(=O)NN1)Cl
InChI: InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
InChIKey: ZLRBJVJEQXBAAI-UHFFFAOYSA-N
Product Categories of 3-Chloromethyl-1,2,4-triazolin-5-one (CAS NO.252742-72-6): pharmacetical

3-Chloromethyl-1,2,4-triazolin-5-one Specification

3-Chloromethyl-1,2,4-triazolin-5-one (CAS NO.252742-72-6) is also named as 3H-1,2,4-triazol-3-one, 5-(chloromethyl)-1,2-dihydro- ; 3H-1,2,4-triazol-3-one, 5-(chloromethyl)-2,4-dihydro- ; 5-(Chloromethyl)-1,2-dihydro-3H-1,2,4-triazol-3-one ; 5-(Chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one ; 3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one ; 5-Chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one .

Product Name

5-CHLOROMETHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE

Synthetic route

3-Chloromethyl-1,2,4-triazolin-5-one Chemical Properties

3-Chloromethyl-1,2,4-triazolin-5-one Specification

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