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

• ChemBase ID: 231973
• Molecular Formular: C15H12FN3S
• Molecular Mass: 285.3392832
• Monoisotopic Mass: 285.07359662
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C15H12FN3S/c16-13-8-6-12(7-9-13)14-17-18-15(20)19(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
• InChIKey: ZWHNHBVCPYHKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03985199
• PubChem SID: 164287883
• PubChem CID: 752409

CALCULATED PROPERTIES

• Acid pKa: 7.671344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7845294
• LogD (pH = 7.4): 3.6098158
• Log P: 3.7874026
• Molar Refractivity: 91.5394 cm^3
• Polarizability: 30.599886 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.755

Product Information

• Purity: 95%