4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid

• ChemBase ID: 240562
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1c(n[nH]c1CC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCc1[nH]nc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-2-9-12-10(14-13-9)7-3-5-8(6-4-7)11(15)16/h3-6H,2H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: NXOMGTCNHIOPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
• Synonyms: 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD17251874
• PubChem SID: 164296472
• PubChem CID: 62925501

CALCULATED PROPERTIES

• Acid pKa: 3.764523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6751912
• LogD (pH = 7.4): -0.8942461
• Log P: 2.307436
• Molar Refractivity: 70.6544 cm^3
• Polarizability: 22.466244 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%