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

• ChemBase ID: 281103
• Molecular Formular: C12H12FN3O2
• Molecular Mass: 249.2409832
• Monoisotopic Mass: 249.09135486
• SMILES: c1(nn(c(n1)CCC)c1c(F)cccc1)C(=O)O
• Canonical SMILES: CCCc1nc(nn1c1ccccc1F)C(=O)O
• InChI: InChI=1S/C12H12FN3O2/c1-2-5-10-14-11(12(17)18)15-16(10)9-7-4-3-6-8(9)13/h3-4,6-7H,2,5H2,1H3,(H,17,18)
• InChIKey: YUZVZTHGYJRXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106524
• PubChem SID: 180666634
• PubChem CID: 43652406

CALCULATED PROPERTIES

• Acid pKa: 2.7727334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34244275
• LogD (pH = 7.4): -0.5337876
• Log P: 3.0194032
• Molar Refractivity: 64.3959 cm^3
• Polarizability: 24.042109 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%