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

• ChemBase ID: 71877
• Molecular Formular: C9H9ClN4S
• Molecular Mass: 240.71256
• Monoisotopic Mass: 240.02364499
• SMILES: n1(c(nnc1Cc1ccc(cc1)Cl)S)N
• Canonical SMILES: Clc1ccc(cc1)Cc1nnc(n1N)S
• InChI: InChI=1S/C9H9ClN4S/c10-7-3-1-6(2-4-7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
• InChIKey: KXSQSDHGSAZIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103781
• PubChem CID: 10060221

CALCULATED PROPERTIES

• Acid pKa: 7.2164145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2595943
• LogD (pH = 7.4): 0.8893333
• Log P: 1.2676315
• Molar Refractivity: 66.5743 cm^3
• Polarizability: 23.712515 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT