1-(2-methoxyethyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 282953
• Molecular Formular: C7H8F3N3O3
• Molecular Mass: 239.1519296
• Monoisotopic Mass: 239.05177579
• SMILES: c1(c(n(nn1)CCOC)C(F)(F)F)C(=O)O
• Canonical SMILES: COCCn1nnc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H8F3N3O3/c1-16-3-2-13-5(7(8,9)10)4(6(14)15)11-12-13/h2-3H2,1H3,(H,14,15)
• InChIKey: UKXJEIQTSDOFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)-5-(trifluoromethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2-methoxyethyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22196674
• PubChem SID: 180668484
• PubChem CID: 71697106

CALCULATED PROPERTIES

• Acid pKa: 2.8951352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.742662
• LogD (pH = 7.4): -2.6712637
• Log P: 0.81453735
• Molar Refractivity: 57.0973 cm^3
• Polarizability: 16.532665 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): -0.119

Product Information

• Purity: 95%