5-ethyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 276470
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(nn(c(n1)CC)c1ccccc1)C(=O)O
• Canonical SMILES: CCc1nc(nn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-2-9-12-10(11(15)16)13-14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,15,16)
• InChIKey: FYEYFUIBSCBRKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106553
• PubChem SID: 164332380
• PubChem CID: 43652519

CALCULATED PROPERTIES

• Acid pKa: 2.773693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2244468
• LogD (pH = 7.4): -1.1009669
• Log P: 2.4521933
• Molar Refractivity: 59.5785 cm^3
• Polarizability: 22.478168 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.202

Product Information

• Purity: 95%