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

• ChemBase ID: 230059
• Molecular Formular: C15H11Cl2N3S
• Molecular Mass: 336.23894
• Monoisotopic Mass: 335.00507373
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)c1cc(c(cc1)C)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnc(n1c1ccc(c(c1)Cl)C)S
• InChI: InChI=1S/C15H11Cl2N3S/c1-9-2-7-12(8-13(9)17)20-14(18-19-15(20)21)10-3-5-11(16)6-4-10/h2-8H,1H3,(H,19,21)
• InChIKey: MYPJJOVWGAJQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725644
• PubChem SID: 164285969
• PubChem CID: 2384572

CALCULATED PROPERTIES

• Acid pKa: 7.3670053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.63037
• LogD (pH = 7.4): 4.3312187
• Log P: 4.6361
• Molar Refractivity: 111.4581 cm^3
• Polarizability: 35.35901 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.656

Product Information

• Purity: 95%