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

• ChemBase ID: 230821
• Molecular Formular: C15H12FN3S
• Molecular Mass: 285.3392832
• Monoisotopic Mass: 285.07359662
• SMILES: n1(c(nnc1S)c1c(F)cccc1)Cc1ccccc1
• Canonical SMILES: Fc1ccccc1c1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C15H12FN3S/c16-13-9-5-4-8-12(13)14-17-18-15(20)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
• InChIKey: NOLIVVITMKSPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949058
• PubChem SID: 164286731
• PubChem CID: 2056018

CALCULATED PROPERTIES

• Acid pKa: 7.7063117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.784783
• LogD (pH = 7.4): 3.6210308
• Log P: 3.7874026
• Molar Refractivity: 91.5394 cm^3
• Polarizability: 30.608593 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.755

Product Information

• Purity: 95%