4-amino-5-[(2-chlorophenyl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71485
• Molecular Formular: C9H9ClN4S
• Molecular Mass: 240.71256
• Monoisotopic Mass: 240.02364499
• SMILES: n1nc(n(c1Cc1ccccc1Cl)N)S
• Canonical SMILES: Clc1ccccc1Cc1nnc(n1N)S
• InChI: InChI=1S/C9H9ClN4S/c10-7-4-2-1-3-6(7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
• InChIKey: NZOYFJJZSJIIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[(2-chlorophenyl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(2-chlorobenzyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162103614
• PubChem CID: 43149276

CALCULATED PROPERTIES

• Acid pKa: 7.2226057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2597091
• LogD (pH = 7.4): 0.8927303
• Log P: 1.2676315
• Molar Refractivity: 66.5743 cm^3
• Polarizability: 23.71649 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT