5-cyclohexyl-1-phenyl-1H-1,2,4-triazole-3-thiol

• ChemBase ID: 231887
• Molecular Formular: C14H17N3S
• Molecular Mass: 259.36988
• Monoisotopic Mass: 259.11431856
• SMILES: n1c(n(nc1S)c1ccccc1)C1CCCCC1
• Canonical SMILES: Sc1nn(c(n1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C14H17N3S/c18-14-15-13(11-7-3-1-4-8-11)17(16-14)12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,16,18)
• InChIKey: XIDXXCBXINLAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610447
• PubChem SID: 164287797
• PubChem CID: 2453572

CALCULATED PROPERTIES

• Acid pKa: 9.776997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.381077
• LogD (pH = 7.4): 4.379354
• Log P: 4.381105
• Molar Refractivity: 77.1925 cm^3
• Polarizability: 29.851173 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.887

Product Information

• Purity: 95%