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

• ChemBase ID: 231958
• Molecular Formular: C9H8ClN3S
• Molecular Mass: 225.69792
• Monoisotopic Mass: 225.01274595
• SMILES: [nH]1c(nnc1Cc1ccc(Cl)cc1)S
• Canonical SMILES: Clc1ccc(cc1)Cc1nnc([nH]1)S
• InChI: InChI=1S/C9H8ClN3S/c10-7-3-1-6(2-4-7)5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14)
• InChIKey: MOLLSIZVSZCIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03986057
• PubChem SID: 164287868
• PubChem CID: 1550520

CALCULATED PROPERTIES

• Acid pKa: 7.2790246
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2260327
• LogD (pH = 7.4): 1.8792198
• Log P: 2.2332306
• Molar Refractivity: 60.6795 cm^3
• Polarizability: 22.564106 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%