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

• ChemBase ID: 57731
• Molecular Formular: C8H6FN3S
• Molecular Mass: 195.2167432
• Monoisotopic Mass: 195.02664643
• SMILES: [nH]1c(nnc1S)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc([nH]1)S
• InChI: InChI=1S/C8H6FN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
• InChIKey: YJFTVTOWNFZLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114058-91-2
• MDL Number: MFCD01678512; MFCD02952174
• PubChem SID: 162062494
• PubChem CID: 838364

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.3109617
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8327563
• LogD (pH = 7.4): 1.467069
• Log P: 1.8392535
• Molar Refractivity: 62.0301 cm^3
• Polarizability: 19.26818 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false