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

• ChemBase ID: 232656
• Molecular Formular: C15H12ClN3OS
• Molecular Mass: 317.79328
• Monoisotopic Mass: 317.0389607
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1c1ccc(cc1)Cl)S
• InChI: InChI=1S/C15H12ClN3OS/c1-20-13-8-2-10(3-9-13)14-17-18-15(21)19(14)12-6-4-11(16)5-7-12/h2-9H,1H3,(H,18,21)
• InChIKey: DFMVQRBBRHCJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD02246701
• PubChem SID: 164288566
• PubChem CID: 854800

CALCULATED PROPERTIES

• Acid pKa: 7.5504193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.394418
• LogD (pH = 7.4): 3.1744382
• Log P: 3.3982
• Molar Refractivity: 108.0753 cm^3
• Polarizability: 34.235725 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.498

Product Information

• Purity: 95%