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CAS No.: | 252742-72-6 |
---|---|
Name: | 5-CHLOROMETHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C3H4ClN3O |
Molecular Weight: | 133.537 |
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; |
EINECS: | 607-678-2 |
Density: | 1.837 g/cm3 |
Melting Point: | 199°C(lit.) |
Boiling Point: | 426 °C at 760 mmHg |
Flash Point: | 211.5 °C |
PSA: | 61.54000 |
LogP: | -0.16320 |
semicarbazide hydrochloride
2-chloro-1,1,1-trimethoxyethane
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one
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; |
5-hydroxymethyl-2,4-dihydro[1,2,4]triazol-3-one
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one
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; |
ethyl chloroacetimidate hydrochloride
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one
Conditions | Yield |
---|---|
In ethanol at 20℃; for 35h; | 62% |
methyl 2-chloroacetimidate hydrochloride
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one
Conditions | Yield |
---|---|
In methanol for 70h; | 60% |
2-chloro-1,1,1-trimethoxyethane
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one
Conditions | Yield |
---|---|
In methanol; toluene |
hydrazine carboxamide
2-chloro-1,1,1-trimethoxyethane
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one
3-(aminomethyl)-1,4-dihydro-1,2,4-triazol-5-one
Conditions | Yield |
---|---|
With ammonia In methanol at 20℃; | 100% |
With ammonia In methanol at 20℃; |
(2S,3S)-2-[(1S)-1-(3,5-bis-trifluoro-methylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one
C23H21F7N4O3
Conditions | Yield |
---|---|
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃; | 99.2% |
Conditions | Yield |
---|---|
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃; for 3h; | 99% |
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one
(2R,3R)-2-[(1R)-1-(3,5-bis-trifluoro-methylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine
C23H21F7N4O3
Conditions | Yield |
---|---|
With potassium carbonate In water; N,N-dimethyl-formamide at 0℃; | 99% |
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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 (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 .