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

• ChemBase ID: 27910
• Molecular Formular: C12H21N3S
• Molecular Mass: 239.38024
• Monoisotopic Mass: 239.14561869
• SMILES: n1(c(nnc1CCC1CCCCC1)S)CC
• Canonical SMILES: CCn1c(CCC2CCCCC2)nnc1S
• InChI: InChI=1S/C12H21N3S/c1-2-15-11(13-14-12(15)16)9-8-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,14,16)
• InChIKey: SHDJEDZJMWZKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 590353-07-4
• MDL Number: MFCD03945669
• PubChem SID: 160991217
• PubChem CID: 4987426

CALCULATED PROPERTIES

• Acid pKa: 8.186244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.120737
• LogD (pH = 7.4): 3.0588527
• Log P: 3.1220024
• Molar Refractivity: 71.1764 cm^3
• Polarizability: 26.855774 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false