5-(cyclohexylmethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27936
• Molecular Formular: C11H19N3S
• Molecular Mass: 225.35366
• Monoisotopic Mass: 225.12996862
• SMILES: n1(c(nnc1S)CC1CCCCC1)CC
• Canonical SMILES: CCn1c(CC2CCCCC2)nnc1S
• InChI: InChI=1S/C11H19N3S/c1-2-14-10(12-13-11(14)15)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,13,15)
• InChIKey: KLYYEPJPHGPTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohexylmethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(Cyclohexylmethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423488
• PubChem SID: 160991243
• PubChem CID: 17285060

CALCULATED PROPERTIES

• Acid pKa: 8.137918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6760864
• LogD (pH = 7.4): 2.6074681
• Log P: 2.6774337
• Molar Refractivity: 66.5754 cm^3
• Polarizability: 25.014442 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