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

• ChemBase ID: 283002
• Molecular Formular: C12H12FN3O2
• Molecular Mass: 249.2409832
• Monoisotopic Mass: 249.09135486
• SMILES: n1(nc(nc1C(C)C)C(=O)O)c1c(F)cccc1
• Canonical SMILES: CC(c1nc(nn1c1ccccc1F)C(=O)O)C
• InChI: InChI=1S/C12H12FN3O2/c1-7(2)11-14-10(12(17)18)15-16(11)9-6-4-3-5-8(9)13/h3-7H,1-2H3,(H,17,18)
• InChIKey: SXTVMFVDIXCXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106525
• PubChem SID: 180668533
• PubChem CID: 43652407

CALCULATED PROPERTIES

• Acid pKa: 2.771124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45835927
• LogD (pH = 7.4): -0.41741347
• Log P: 3.1358256
• Molar Refractivity: 64.3694 cm^3
• Polarizability: 24.041853 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.745

Product Information

• Purity: 95%