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

• ChemBase ID: 230374
• Molecular Formular: C12H14FN3S
• Molecular Mass: 251.3230632
• Monoisotopic Mass: 251.08924668
• SMILES: n1(c(nnc1S)c1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nnc1c1ccccc1F)C
• InChI: InChI=1S/C12H14FN3S/c1-8(2)7-16-11(14-15-12(16)17)9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,15,17)
• InChIKey: VUZKKBHQANSPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653087
• PubChem SID: 164286284
• PubChem CID: 752419

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.720461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.304694
• LogD (pH = 7.4): 3.145235
• Log P: 3.3072329
• Molar Refractivity: 80.671 cm^3
• Polarizability: 26.543882 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.444

Product Information

• Purity: 95%