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

• ChemBase ID: 230411
• Molecular Formular: C12H9N3OS
• Molecular Mass: 243.28436
• Monoisotopic Mass: 243.04663292
• SMILES: n1(c(nnc1S)c1occc1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1ccco1
• InChI: InChI=1S/C12H9N3OS/c17-12-14-13-11(10-7-4-8-16-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,17)
• InChIKey: CNWLGJLWFORSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(furan-2-yl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 27106-16-7
• MDL Number: MFCD00275326
• PubChem SID: 164286321
• PubChem CID: 823751

CALCULATED PROPERTIES

• Acid pKa: 7.71038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0787034
• LogD (pH = 7.4): 1.9142287
• Log P: 2.0813
• Molar Refractivity: 89.1982 cm^3
• Polarizability: 26.75381 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.114

Product Information

• Purity: 95%