1-(3-aminophenyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 259760
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(nnn(c1CC)c1cc(N)ccc1)C(=O)O
• Canonical SMILES: CCc1c(nnn1c1cccc(c1)N)C(=O)O
• InChI: InChI=1S/C11H12N4O2/c1-2-9-10(11(16)17)13-14-15(9)8-5-3-4-7(12)6-8/h3-6H,2,12H2,1H3,(H,16,17)
• InChIKey: QRYFTINPHMKNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3-aminophenyl)-5-ethyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(3-aminophenyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12197025
• PubChem SID: 164315670
• PubChem CID: 40176593

CALCULATED PROPERTIES

• Acid pKa: 2.6905558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.75957686
• LogD (pH = 7.4): -1.8437293
• Log P: 0.27723923
• Molar Refractivity: 64.035 cm^3
• Polarizability: 23.631264 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.763

Product Information

• Purity: 95%