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

• ChemBase ID: 244171
• Molecular Formular: C10H17N3S
• Molecular Mass: 211.32708
• Monoisotopic Mass: 211.11431856
• SMILES: n1(c(nnc1C)S)C1CC(CCC1)C
• Canonical SMILES: CC1CCCC(C1)n1c(C)nnc1S
• InChI: InChI=1S/C10H17N3S/c1-7-4-3-5-9(6-7)13-8(2)11-12-10(13)14/h7,9H,3-6H2,1-2H3,(H,12,14)
• InChIKey: JVCUKOSWNXMSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12166493
• PubChem SID: 164300081
• PubChem CID: 43370570

CALCULATED PROPERTIES

• Acid pKa: 8.090026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.103219
• LogD (pH = 7.4): 2.0274322
• Log P: 2.1048117
• Molar Refractivity: 61.6123 cm^3
• Polarizability: 23.174208 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.713

Product Information

• Purity: 95%