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

• ChemBase ID: 93815
• Molecular Formular: C15H12FN3S
• Molecular Mass: 285.3392832
• Monoisotopic Mass: 285.07359662
• SMILES: n1(c2ccc(cc2)F)c(nnc1S)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1Cc1ccccc1
• InChI: InChI=1S/C15H12FN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
• InChIKey: ZCLBCEBDCGFERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05134118
• PubChem SID: 162080480
• PubChem CID: 951868

CALCULATED PROPERTIES

• Acid pKa: 7.5902643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.201366
• LogD (pH = 7.4): 2.9964614
• Log P: 3.2049
• Molar Refractivity: 91.0847 cm^3
• Polarizability: 30.602816 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant