2-{[4-(2-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 253011
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1(c(nnc1)SCC(=O)O)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1cnnc1SCC(=O)O
• InChI: InChI=1S/C12H13N3O2S/c1-2-9-5-3-4-6-10(9)15-8-13-14-12(15)18-7-11(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)
• InChIKey: ISJRJFFVIAEUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[4-(2-ethylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD08691294
• PubChem SID: 164308921
• PubChem CID: 16227564

CALCULATED PROPERTIES

• Acid pKa: 3.9523814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.028763479
• LogD (pH = 7.4): -1.6612691
• Log P: 1.589
• Molar Refractivity: 82.3292 cm^3
• Polarizability: 27.413776 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%