4-cyclohexyl-5-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234788
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: n1(c(nnc1C)S)C1CCCCC1
• Canonical SMILES: Cc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C9H15N3S/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,11,13)
• InChIKey: TVUFIKOJYIKYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38942-56-2
• MDL Number: MFCD04055663
• PubChem SID: 164290698
• PubChem CID: 955487

CALCULATED PROPERTIES

• Acid pKa: 8.027911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8160354
• LogD (pH = 7.4): 1.7297435
• Log P: 1.8177927
• Molar Refractivity: 57.0637 cm^3
• Polarizability: 21.33472 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.044

Product Information

• Purity: 95%