4-{4-[(difluoromethyl)sulfanyl]phenyl}-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 253746
• Molecular Formular: C15H10F3N3S2
• Molecular Mass: 353.3852096
• Monoisotopic Mass: 353.026824
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)c1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)F)F
• InChI: InChI=1S/C15H10F3N3S2/c16-10-3-1-9(2-4-10)13-19-20-15(22)21(13)11-5-7-12(8-6-11)23-14(17)18/h1-8,14H,(H,20,22)
• InChIKey: ZDZFWASYWMLIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(difluoromethyl)sulfanyl]phenyl}-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-{4-[(difluoromethyl)sulfanyl]phenyl}-5-(4-fluorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-{4-[(difluoromethyl)thio]phenyl}-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD09702177
• PubChem SID: 164309656
• PubChem CID: 16227999

CALCULATED PROPERTIES

• Acid pKa: 7.266101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.792092
• LogD (pH = 7.4): 4.4424667
• Log P: 4.7993
• Molar Refractivity: 109.9604 cm^3
• Polarizability: 33.85221 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.73

Product Information

• Purity: 95%