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

• ChemBase ID: 282951
• Molecular Formular: C5H4F3N3O2
• Molecular Mass: 195.0993696
• Monoisotopic Mass: 195.02556104
• SMILES: c1(c(n(nn1)C)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C(F)(F)F)C
• InChI: InChI=1S/C5H4F3N3O2/c1-11-3(5(6,7)8)2(4(12)13)9-10-11/h1H3,(H,12,13)
• InChIKey: QLDVKXHHCZEGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19273242
• PubChem SID: 180668482
• PubChem CID: 71695482

CALCULATED PROPERTIES

• Acid pKa: 2.8958433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.695063
• LogD (pH = 7.4): -2.624221
• Log P: 0.8615129
• Molar Refractivity: 46.0538 cm^3
• Polarizability: 12.246395 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -0.284

Product Information

• Purity: 95%