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

• ChemBase ID: 282952
• Molecular Formular: C6H6F3N3O2
• Molecular Mass: 209.1259496
• Monoisotopic Mass: 209.04121111
• SMILES: c1(c(n(nn1)CC)C(F)(F)F)C(=O)O
• Canonical SMILES: CCn1nnc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C6H6F3N3O2/c1-2-12-4(6(7,8)9)3(5(13)14)10-11-12/h2H2,1H3,(H,13,14)
• InChIKey: QTHUDHJDZIPGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19272855
• PubChem SID: 180668483
• PubChem CID: 71695481

CALCULATED PROPERTIES

• Acid pKa: 2.895383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3386611
• LogD (pH = 7.4): -2.2674568
• Log P: 1.2183208
• Molar Refractivity: 50.8024 cm^3
• Polarizability: 13.974035 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%