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

• ChemBase ID: 238563
• Molecular Formular: C8H6FN3S
• Molecular Mass: 195.2167432
• Monoisotopic Mass: 195.02664643
• SMILES: n1(c(nnc1)S)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1cnnc1S
• InChI: InChI=1S/C8H6FN3S/c9-6-3-1-2-4-7(6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
• InChIKey: JKTQSJLNEDZVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52747-56-5
• MDL Number: MFCD06655163
• PubChem SID: 164294473
• PubChem CID: 3863985

CALCULATED PROPERTIES

• Acid pKa: 7.2464776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0691316
• LogD (pH = 7.4): 0.70918804
• Log P: 1.0767
• Molar Refractivity: 61.9221 cm^3
• Polarizability: 19.279987 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%