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

• ChemBase ID: 230425
• Molecular Formular: C14H10FN3S
• Molecular Mass: 271.3127032
• Monoisotopic Mass: 271.05794656
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C14H10FN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19)
• InChIKey: JBLDZFRIHNERAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00298453
• PubChem SID: 164286335
• PubChem CID: 1237103

CALCULATED PROPERTIES

• Acid pKa: 7.6613116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2694602
• LogD (pH = 7.4): 3.0892906
• Log P: 3.2724
• Molar Refractivity: 97.0237 cm^3
• Polarizability: 29.518597 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.871

Product Information

• Purity: 95%