2-[(5-cyclohexyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

• ChemBase ID: 10919
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: n1nc(n(c1C1CCCCC1)CC)SCC(=O)O
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1C1CCCCC1
• InChI: InChI=1S/C12H19N3O2S/c1-2-15-11(9-6-4-3-5-7-9)13-14-12(15)18-8-10(16)17/h9H,2-8H2,1H3,(H,16,17)
• InChIKey: GMWDVQIZSPTBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-cyclohexyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• Synonyms: (5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid

Database IDs

• CAS Number: 462066-83-7
• MDL Number: MFCD02228526
• PubChem SID: 160974226
• PubChem CID: 650635

CALCULATED PROPERTIES

• Acid pKa: 3.8958516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56530577
• LogD (pH = 7.4): -1.0332328
• Log P: 2.0657287
• Molar Refractivity: 72.9816 cm^3
• Polarizability: 27.418785 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false