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

• ChemBase ID: 16550
• Molecular Formular: C10H17N3S
• Molecular Mass: 211.32708
• Monoisotopic Mass: 211.11431856
• SMILES: n1(c(nnc1S)C1CCCCC1)CC
• Canonical SMILES: CCn1c(nnc1S)C1CCCCC1
• InChI: InChI=1S/C10H17N3S/c1-2-13-9(11-12-10(13)14)8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,12,14)
• InChIKey: RKGIOAVPPNZOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexyl-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-cyclohexyl-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-cyclohexyl-4-ethyl-4H-1,2,4-triazole-3-thiol; 5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 482650-81-7
• MDL Number: MFCD02228514
• PubChem SID: 160979857
• PubChem CID: 865735

CALCULATED PROPERTIES

• Acid pKa: 8.077485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.487426
• LogD (pH = 7.4): 2.4093995
• Log P: 2.4888322
• Molar Refractivity: 62.0003 cm^3
• Polarizability: 23.173683 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false