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

• ChemBase ID: 230070
• Molecular Formular: C15H11ClFN3OS
• Molecular Mass: 335.7837432
• Monoisotopic Mass: 335.02953889
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)c1cc(c(cc1)F)Cl
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1c1ccc(c(c1)Cl)F)S
• InChI: InChI=1S/C15H11ClFN3OS/c1-21-11-5-2-9(3-6-11)14-18-19-15(22)20(14)10-4-7-13(17)12(16)8-10/h2-8H,1H3,(H,19,22)
• InChIKey: FKIDMRMLXQSYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150319
• PubChem SID: 164285980
• PubChem CID: 1844981

CALCULATED PROPERTIES

• Acid pKa: 7.220785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.529709
• LogD (pH = 7.4): 3.1559238
• Log P: 3.5377
• Molar Refractivity: 108.2917 cm^3
• Polarizability: 33.942986 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.642

Product Information

• Purity: 95%