1-(4-fluoro-2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 245616
• Molecular Formular: C10H8FN3O2
• Molecular Mass: 221.1878232
• Monoisotopic Mass: 221.06005473
• SMILES: n1(nnc(c1)C(=O)O)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)n1nnc(c1)C(=O)O
• InChI: InChI=1S/C10H8FN3O2/c1-6-4-7(11)2-3-9(6)14-5-8(10(15)16)12-13-14/h2-5H,1H3,(H,15,16)
• InChIKey: VLTACRKNEWKDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluoro-2-methylphenyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-fluoro-2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11168167
• PubChem SID: 164301526
• PubChem CID: 28743235

CALCULATED PROPERTIES

• Acid pKa: 3.0164125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06995809
• LogD (pH = 7.4): -1.0948806
• Log P: 2.3777452
• Molar Refractivity: 54.9185 cm^3
• Polarizability: 20.38865 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%