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

• ChemBase ID: 307627
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1c(n[nH]c1Cc1ccccc1)Cl
• Canonical SMILES: Clc1n[nH]c(n1)Cc1ccccc1
• InChI: InChI=1S/C9H8ClN3/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,13)
• InChIKey: VKHFSGDTOPZGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-3-chloro-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-chloro-2H-1,2,4-triazole
• Synonyms: 5-benzyl-3-chloro-1H-1,2,4-triazole

Database IDs

• CAS Number: 1256643-53-4
• MDL Number: MFCD18381886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.456599
• LogD (pH = 7.4): 2.436367
• Log P: 2.456865
• Molar Refractivity: 53.5807 cm^3
• Polarizability: 19.626638 Å^3
• Polar Surface Area: 41.57 Å^2