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

• ChemBase ID: 124912
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1c(nn(c1)Cc1ccccc1)Cl
• Canonical SMILES: Clc1ncn(n1)Cc1ccccc1
• InChI: InChI=1S/C9H8ClN3/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: GGINEKFYXREGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-chloro-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-3-chloro-1,2,4-triazole
• Synonyms: 1-benzyl-3-chloro-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162219265
• PubChem CID: 52897350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.347609
• LogD (pH = 7.4): 2.3476098
• Log P: 2.3476098
• Molar Refractivity: 64.2467 cm^3
• Polarizability: 19.626675 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true