5-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 253189
• Molecular Formular: C10H8FN3S
• Molecular Mass: 221.2540232
• Monoisotopic Mass: 221.04229649
• SMILES: [nH]1c(nnc1/C=C/c1ccc(F)cc1)S
• Canonical SMILES: Fc1ccc(cc1)/C=C/c1nnc([nH]1)S
• InChI: InChI=1S/C10H8FN3S/c11-8-4-1-7(2-5-8)3-6-9-12-10(15)14-13-9/h1-6H,(H2,12,13,14,15)/b6-3+
• InChIKey: PFXVFTIGERGZIQ-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-[2-(4-fluorophenyl)vinyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08729247
• PubChem SID: 164309099
• PubChem CID: 16227684

CALCULATED PROPERTIES

• Acid pKa: 7.2928104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3728933
• LogD (pH = 7.4): 2.0116682
• Log P: 2.37968
• Molar Refractivity: 61.7854 cm^3
• Polarizability: 22.1818 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.17

Product Information

• Purity: 95%