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

• ChemBase ID: 279462
• Molecular Formular: C11H10FN3O2
• Molecular Mass: 235.2144032
• Monoisotopic Mass: 235.0757048
• SMILES: c1(nn(c(n1)CC)c1c(F)cccc1)C(=O)O
• Canonical SMILES: CCc1nc(nn1c1ccccc1F)C(=O)O
• InChI: InChI=1S/C11H10FN3O2/c1-2-9-13-10(11(16)17)14-15(9)8-6-4-3-5-7(8)12/h3-6H,2H2,1H3,(H,16,17)
• InChIKey: SHPQOEGKCZGHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106523
• PubChem SID: 164335372
• PubChem CID: 43652405

CALCULATED PROPERTIES

• Acid pKa: 2.7731547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07767968
• LogD (pH = 7.4): -0.9540157
• Log P: 2.599164
• Molar Refractivity: 59.7949 cm^3
• Polarizability: 22.216814 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.346

Product Information

• Purity: 95%