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

• ChemBase ID: 241124
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(n(cnn1)CC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCn1cnnc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-2-14-7-12-13-10(14)8-3-5-9(6-4-8)11(15)16/h3-7H,2H2,1H3,(H,15,16)
• InChIKey: XQHFXHJFQUJJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17251887
• PubChem SID: 164297034
• PubChem CID: 62924979

CALCULATED PROPERTIES

• Acid pKa: 3.8520772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50880677
• LogD (pH = 7.4): -2.087437
• Log P: 1.0173675
• Molar Refractivity: 71.2321 cm^3
• Polarizability: 22.469797 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.388

Product Information

• Purity: 95%