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

• ChemBase ID: 233502
• Molecular Formular: C9H8FN3S
• Molecular Mass: 209.2433232
• Monoisotopic Mass: 209.04229649
• SMILES: c1(n(c(nn1)S)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nnc(n1C)S
• InChI: InChI=1S/C9H8FN3S/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14)
• InChIKey: PDGQVFAAASGIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01940416
• PubChem SID: 164289412
• PubChem CID: 974966

CALCULATED PROPERTIES

• Acid pKa: 7.483323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.058577
• LogD (pH = 7.4): 1.8147967
• Log P: 2.0629296
• Molar Refractivity: 66.9268 cm^3
• Polarizability: 21.03299 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%