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

• ChemBase ID: 27907
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: n1(c(nnc1S)C1CCCCC1)C
• Canonical SMILES: Sc1nnc(n1C)C1CCCCC1
• InChI: InChI=1S/C9H15N3S/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,11,13)
• InChIKey: GEEGFTNWHBZPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 335220-81-0
• MDL Number: MFCD02091589
• PubChem SID: 160991214
• PubChem CID: 865723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1304443
• LogD (pH = 7.4): 2.0423274
• Log P: 2.1320243
• Molar Refractivity: 57.2517 cm^3
• Polarizability: 21.334314 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.018917

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false