4-(3-chloro-4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231142
• Molecular Formular: C15H12ClN3OS
• Molecular Mass: 317.79328
• Monoisotopic Mass: 317.0389607
• SMILES: n1(c(nnc1S)c1ccccc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C15H12ClN3OS/c1-20-13-8-7-11(9-12(13)16)19-14(17-18-15(19)21)10-5-3-2-4-6-10/h2-9H,1H3,(H,18,21)
• InChIKey: CXYQDOBBISPPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03956464
• PubChem SID: 164287052
• PubChem CID: 2389064

CALCULATED PROPERTIES

• Acid pKa: 7.550104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3944197
• LogD (pH = 7.4): 3.1743138
• Log P: 3.3982
• Molar Refractivity: 108.0753 cm^3
• Polarizability: 34.268986 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.205

Product Information

• Purity: 95%