1-(2-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 17762
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1(c2c(cccc2)OCC)c(c(nn1)C(=O)O)C
• Canonical SMILES: CCOc1ccccc1n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C12H13N3O3/c1-3-18-10-7-5-4-6-9(10)15-8(2)11(12(16)17)13-14-15/h4-7H,3H2,1-2H3,(H,16,17)
• InChIKey: RWBSJSOLKFXQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2-Ethoxy-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07397773
• PubChem SID: 160981069
• PubChem CID: 6494331

CALCULATED PROPERTIES

• Acid pKa: 2.847433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47958207
• LogD (pH = 7.4): -1.3698673
• Log P: 2.1203198
• Molar Refractivity: 66.0224 cm^3
• Polarizability: 25.020922 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false