3-chloro-5-(2-methylphenyl)-1H-1,2,4-triazole

• ChemBase ID: 121013
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1c([nH]nc1Cl)c1c(C)cccc1
• Canonical SMILES: Clc1n[nH]c(n1)c1ccccc1C
• InChI: InChI=1S/C9H8ClN3/c1-6-4-2-3-5-7(6)8-11-9(10)13-12-8/h2-5H,1H3,(H,11,12,13)
• InChIKey: MGKKFFQSTHXYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(2-methylphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-(2-methylphenyl)-1H-1,2,4-triazole
• Synonyms: 3-chloro-5-(o-tolyl)-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162215366
• PubChem CID: 60181127

CALCULATED PROPERTIES

• Acid pKa: 8.080432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.03654
• LogD (pH = 7.4): 2.9575365
• Log P: 3.0376523
• Molar Refractivity: 64.5609 cm^3
• Polarizability: 20.2926 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true