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

• ChemBase ID: 252291
• Molecular Formular: C12H8FN3OS
• Molecular Mass: 261.2748232
• Monoisotopic Mass: 261.03721111
• SMILES: n1(c(nnc1S)c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1c1ccco1
• InChI: InChI=1S/C12H8FN3OS/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)18)10-2-1-7-17-10/h1-7H,(H,15,18)
• InChIKey: PPNZOANCKIFFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07774562
• PubChem SID: 164308201
• PubChem CID: 2816438

CALCULATED PROPERTIES

• Acid pKa: 7.2628036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2135715
• LogD (pH = 7.4): 1.8621843
• Log P: 2.2208
• Molar Refractivity: 89.4146 cm^3
• Polarizability: 26.413073 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%