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

• ChemBase ID: 231060
• Molecular Formular: C13H9FN4S
• Molecular Mass: 272.3007632
• Monoisotopic Mass: 272.05319553
• SMILES: n1(c(nnc1S)c1cnccc1)c1c(F)cccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C13H9FN4S/c14-10-5-1-2-6-11(10)18-12(16-17-13(18)19)9-4-3-7-15-8-9/h1-8H,(H,17,19)
• InChIKey: DCCQOKKJJMDNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03956545
• PubChem SID: 164286970
• PubChem CID: 2389268

CALCULATED PROPERTIES

• Acid pKa: 7.4763656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9454178
• LogD (pH = 7.4): 1.7058944
• Log P: 1.9605
• Molar Refractivity: 94.8668 cm^3
• Polarizability: 28.632137 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.476

Product Information

• Purity: 95%