4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230355
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: n1(c(nnc1S)Cc1cc(c(cc1)OC)OC)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C17H23N3O2S/c1-21-14-9-8-12(10-15(14)22-2)11-16-18-19-17(23)20(16)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,19,23)
• InChIKey: CRDQCLWQRAWEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Cyclohexyl-5-(3,4-dimethoxy-benzyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03653066
• PubChem SID: 164286265
• PubChem CID: 2375978

CALCULATED PROPERTIES

• Acid pKa: 7.7193117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3340611
• LogD (pH = 7.4): 3.1744392
• Log P: 3.3367898
• Molar Refractivity: 94.712 cm^3
• Polarizability: 35.96407 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.5

Product Information

• Purity: 95%