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

• ChemBase ID: 276515
• Molecular Formular: C12H12FN3O2
• Molecular Mass: 249.2409832
• Monoisotopic Mass: 249.09135486
• SMILES: c1(nc(n(n1)c1cc(F)ccc1)C(C)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1C(C)C)C(=O)O
• InChI: InChI=1S/C12H12FN3O2/c1-7(2)11-14-10(12(17)18)15-16(11)9-5-3-4-8(13)6-9/h3-7H,1-2H3,(H,17,18)
• InChIKey: AWEGZPJXQJJULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106521
• PubChem SID: 164332425
• PubChem CID: 43652394

CALCULATED PROPERTIES

• Acid pKa: 2.7715735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45855573
• LogD (pH = 7.4): -0.4173948
• Log P: 3.1358256
• Molar Refractivity: 64.3694 cm^3
• Polarizability: 24.036934 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.745

Product Information

• Purity: 95%