4-(2-methylcyclohexyl)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231631
• Molecular Formular: C16H21N3S
• Molecular Mass: 287.42304
• Monoisotopic Mass: 287.14561869
• SMILES: n1(c(nnc1S)c1cc(ccc1)C)C1C(C)CCCC1
• Canonical SMILES: CC1CCCCC1n1c(S)nnc1c1cccc(c1)C
• InChI: InChI=1S/C16H21N3S/c1-11-6-5-8-13(10-11)15-17-18-16(20)19(15)14-9-4-3-7-12(14)2/h5-6,8,10,12,14H,3-4,7,9H2,1-2H3,(H,18,20)
• InChIKey: LPNCAQYNYHSUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylcyclohexyl)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methylcyclohexyl)-5-(3-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-Methyl-cyclohexyl)-5-m-tolyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03976178
• PubChem SID: 164287541
• PubChem CID: 3860272

CALCULATED PROPERTIES

• Acid pKa: 8.2673025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5971155
• LogD (pH = 7.4): 4.5448174
• Log P: 4.5978923
• Molar Refractivity: 97.2374 cm^3
• Polarizability: 33.46271 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.891

Product Information

• Purity: 95%