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

• ChemBase ID: 240068
• Molecular Formular: C15H18ClN3OS
• Molecular Mass: 323.84092
• Monoisotopic Mass: 323.08591089
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)COc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,21)
• InChIKey: CENBNVWUXGWPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01166537
• PubChem SID: 164295978
• PubChem CID: 764372

CALCULATED PROPERTIES

• Acid pKa: 7.4512444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.934071
• LogD (pH = 7.4): 3.6768062
• Log P: 3.938741
• Molar Refractivity: 87.8306 cm^3
• Polarizability: 33.55359 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.465

Product Information

• Purity: 95%