ethyl 5-phenyl-4H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 62884
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1([nH]c(nn1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)10-12-9(13-14-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,14)
• InChIKey: VKPREIBEFAUPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-phenyl-4H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-phenyl-4H-1,2,4-triazole-3-carboxylate
• Synonyms: 5-Phenyl-4H-[1,2,4]triazole-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD01568998
• PubChem SID: 162028623
• PubChem CID: 4571419

CALCULATED PROPERTIES

• Acid pKa: 5.6529183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2610999
• LogD (pH = 7.4): 0.596636
• Log P: 1.4569242
• Molar Refractivity: 70.5817 cm^3
• Polarizability: 22.816553 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false