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

• ChemBase ID: 230317
• Molecular Formular: C14H16FN3S
• Molecular Mass: 277.3603432
• Monoisotopic Mass: 277.10489675
• SMILES: c1(n(c(nn1)S)C1CCCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C14H16FN3S/c15-12-9-5-4-8-11(12)13-16-17-14(19)18(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,17,19)
• InChIKey: KXGNWCJFEFTKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Cyclohexyl-5-(2-fluoro-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03483911
• PubChem SID: 164286227
• PubChem CID: 2363383

CALCULATED PROPERTIES

• Acid pKa: 7.7525105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8598406
• LogD (pH = 7.4): 3.7097688
• Log P: 3.8622
• Molar Refractivity: 87.941 cm^3
• Polarizability: 29.497337 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%