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

• ChemBase ID: 231471
• Molecular Formular: C14H16ClN3S
• Molecular Mass: 293.81494
• Monoisotopic Mass: 293.07534621
• SMILES: n1(c(nc(n1)S)C1CCCCC1)c1c(Cl)cccc1
• Canonical SMILES: Sc1nn(c(n1)C1CCCCC1)c1ccccc1Cl
• InChI: InChI=1S/C14H16ClN3S/c15-11-8-4-5-9-12(11)18-13(16-14(19)17-18)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,17,19)
• InChIKey: PCUJANZMXNREPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03950730
• PubChem SID: 164287381
• PubChem CID: 2396317

CALCULATED PROPERTIES

• Acid pKa: 9.3566885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9850855
• LogD (pH = 7.4): 4.980557
• Log P: 4.9851494
• Molar Refractivity: 81.9973 cm^3
• Polarizability: 31.714277 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.614

Product Information

• Purity: 95%