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

• ChemBase ID: 230041
• Molecular Formular: C14H9F2N3S
• Molecular Mass: 289.3031664
• Monoisotopic Mass: 289.04852474
• SMILES: n1(c(nnc1S)c1ccccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C14H9F2N3S/c15-10-6-7-12(11(16)8-10)19-13(17-18-14(19)20)9-4-2-1-3-5-9/h1-8H,(H,18,20)
• InChIKey: UBOFHAZPQUZTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-(2,4-Difluoro-phenyl)-5-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02720698
• PubChem SID: 164285951
• PubChem CID: 938217

CALCULATED PROPERTIES

• Acid pKa: 7.318869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4055095
• LogD (pH = 7.4): 3.0828662
• Log P: 3.4119
• Molar Refractivity: 97.2401 cm^3
• Polarizability: 29.189 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.017

Product Information

• Purity: 95%