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

• ChemBase ID: 230069
• Molecular Formular: C14H10F2N4S2
• Molecular Mass: 336.3828064
• Monoisotopic Mass: 336.03149478
• SMILES: n1(c(nnc1S)c1cnccc1)c1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)n1c(S)nnc1c1cccnc1)F
• InChI: InChI=1S/C14H10F2N4S2/c15-13(16)22-11-5-3-10(4-6-11)20-12(18-19-14(20)21)9-2-1-7-17-8-9/h1-8,13H,(H,19,21)
• InChIKey: HFHOKSLATCWBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150320
• PubChem SID: 164285979
• PubChem CID: 2384849

CALCULATED PROPERTIES

• Acid pKa: 7.387978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3317957
• LogD (pH = 7.4): 3.052965
• Log P: 3.3479
• Molar Refractivity: 107.5871 cm^3
• Polarizability: 33.269833 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.356

Product Information

• Purity: 95%