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

• ChemBase ID: 233497
• Molecular Formular: C14H10FN3S
• Molecular Mass: 271.3127032
• Monoisotopic Mass: 271.05794656
• SMILES: c1(n(c(nn1)S)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C14H10FN3S/c15-12-9-5-4-8-11(12)13-16-17-14(19)18(13)10-6-2-1-3-7-10/h1-9H,(H,17,19)
• InChIKey: RBCGLULQRMEDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00298361
• PubChem SID: 164289407
• PubChem CID: 683239

CALCULATED PROPERTIES

• Acid pKa: 7.699091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2697232
• LogD (pH = 7.4): 3.101742
• Log P: 3.2724
• Molar Refractivity: 97.0237 cm^3
• Polarizability: 29.527273 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%