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

• ChemBase ID: 18941
• Molecular Formular: C12H12FN3O2
• Molecular Mass: 249.2409832
• Monoisotopic Mass: 249.09135486
• SMILES: c1(nnn(c1)C(c1ccc(cc1)F)CC)C(=O)O
• Canonical SMILES: CCC(n1nnc(c1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C12H12FN3O2/c1-2-11(8-3-5-9(13)6-4-8)16-7-10(12(17)18)14-15-16/h3-7,11H,2H2,1H3,(H,17,18)
• InChIKey: HYHHEXXYIPJDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445764
• PubChem SID: 160982248
• PubChem CID: 18525072

CALCULATED PROPERTIES

• Acid pKa: 3.0234613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42861328
• LogD (pH = 7.4): -0.6018281
• Log P: 2.8699358
• Molar Refractivity: 73.9744 cm^3
• Polarizability: 23.399382 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false