ethyl 2-(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate

• ChemBase ID: 250222
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: n1(c(nnc1S)CC(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)Cc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C12H19N3O2S/c1-2-17-11(16)8-10-13-14-12(18)15(10)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,14,18)
• InChIKey: FFWGQDVNCMFKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-cyclohexyl-5-sulfanyl-1,2,4-triazol-3-yl)acetate
• Synonyms: ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate

Database IDs

• MDL Number: MFCD07339559
• PubChem SID: 164306132
• PubChem CID: 7130816

CALCULATED PROPERTIES

• Acid pKa: 7.832178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2107399
• LogD (pH = 7.4): 2.0820804
• Log P: 2.212723
• Molar Refractivity: 72.9255 cm^3
• Polarizability: 27.734669 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%