1-[(4-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 44084
• Molecular Formular: C11H10FN3O2
• Molecular Mass: 235.2144032
• Monoisotopic Mass: 235.0757048
• SMILES: c1(nnn(c1C)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C11H10FN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: ATHWFQXBAUJWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-Fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid; 1-(4-Fluorobenzyl)-5-methyl-1,2,3-triazole-4-carboxylic acid 95%

Database IDs

• MDL Number: MFCD06797392
• PubChem SID: 162048847
• PubChem CID: 2764581

CALCULATED PROPERTIES

• Acid pKa: 2.854853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4633274
• LogD (pH = 7.4): -1.359177
• Log P: 2.1303997
• Molar Refractivity: 70.1813 cm^3
• Polarizability: 21.507704 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 °C; 203°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%