1-benzyl-4-methyl-1H-1,2,3-triazole

• ChemBase ID: 92001
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1nc(cn1Cc1ccccc1)C
• Canonical SMILES: Cc1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H11N3/c1-9-7-13(12-11-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
• InChIKey: PYXAJAYFLQNQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-methyl-1H-1,2,3-triazole
• IUPAC Traditional name: 1-benzyl-4-methyl-1,2,3-triazole
• Synonyms: [(4-Methyl-1H-1,2,3-triazol-1-yl)methyl]benzene; alpha-(4-Methyl-1H-1,2,3-triazol-1-yl)toluene; 1-Benzyl-4-methyl-1H-1,2,3-triazole

Database IDs

• CAS Number: 91258-00-3
• MDL Number: MFCD08062394
• PubChem SID: 162078699
• PubChem CID: 13377282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.876068
• LogD (pH = 7.4): 1.8760732
• Log P: 1.8760734
• Molar Refractivity: 62.5225 cm^3
• Polarizability: 19.37723 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Irritant