1-(Phenylmethyl)-1H-1,2,4-triazole

HCID 22458

Notes Reactions

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Basic information

CAS: 6085-94-5
Standard SMILES: c1ccc(Cn2cncn2)cc1
InChIKey: BNWQEHYYXTVKOF-UHFFFAOYSA-N
Molecular formula: C9H9N3
Average molar mass: 159.19 g/mol
Monoisotopic mass: 159.07964729

Names & identifiers

Preferred name: 1-(Phenylmethyl)-1H-1,2,4-triazole
IUPAC: 1-benzyl-1,2,4-triazole
English name: 1-Benzyl-1,2,4-triazole
Molecular formula: C9H9N3
Molecular weight: 159.19

Names & synonyms

6085-94-51H-1,2,4-TRIAZOLE, 1-BENZYL-DTXSID002096921-(phenylmethyl)-1H-1,2,4-triazoleRefChem:1054740DTXCID501321831-Benzyl-1H-1,2,4-triazole1-Benzyl-1,2,4-triazole1H-1,2,4-Triazole, 1-(phenylmethyl)-L-22080CHEMBL1825021BRN 0118646

Show more names

Clonidine Impurity 13Rizatriptan EP Impurity94-triazole,1-(phenylmethyl)-1h-2

1-Phenylmethyl-1H-1,2,4-triazole1-Benzyl-s-triazoleRizatriptan Impurity 7Rizatriptan Impurity 234-triazole,1-benzyl-1h-25-26-01-00148 (Beilstein Handbook Reference)SCHEMBL1571252SCHEMBL2902764

Database identifiers

CAS: 6085-94-5
PubChem CID: 22458
DTXSID: DTXSID00209692
ChEMBL: CHEMBL1825021
Nikkaji: J91.056B

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 30.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 132

Experimental & physicochemical properties

LogP0.92

Physicochemical properties

Melting point: 49 °C · 49 °C
Boiling point: 115 °C · 115 °C
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 2.87 · 2.87±0.10(Predicted)
Appearance: Light brown to brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501