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

• ChemBase ID: 27909
• Molecular Formular: C11H19N3S
• Molecular Mass: 225.35366
• Monoisotopic Mass: 225.12996862
• SMILES: n1(c(nnc1CCC1CCCCC1)S)C
• Canonical SMILES: Cn1c(CCC2CCCCC2)nnc1S
• InChI: InChI=1S/C11H19N3S/c1-14-10(12-13-11(14)15)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,13,15)
• InChIKey: ZMFPKCOJBOPVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 590353-09-6
• MDL Number: MFCD03945671
• PubChem SID: 160991216
• PubChem CID: 1531576

CALCULATED PROPERTIES

• Acid pKa: 8.143305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7638202
• LogD (pH = 7.4): 2.6960201
• Log P: 2.7651944
• Molar Refractivity: 66.4278 cm^3
• Polarizability: 25.014606 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false