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

• ChemBase ID: 234265
• Molecular Formular: C8H6FN3S
• Molecular Mass: 195.2167432
• Monoisotopic Mass: 195.02664643
• SMILES: c1([nH]c(nn1)S)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nnc([nH]1)S
• InChI: InChI=1S/C8H6FN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
• InChIKey: UOUUROSHCZTVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728548
• PubChem SID: 164290175
• PubChem CID: 838365

CALCULATED PROPERTIES

• Acid pKa: 7.321123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8329843
• LogD (pH = 7.4): 1.4117851
• Log P: 1.8392535
• Molar Refractivity: 62.0301 cm^3
• Polarizability: 19.276606 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%