ethyl 2-(2H-1,2,3-triazol-4-yl)acetate

• ChemBase ID: 812689
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: C(C(=O)OCC)c1n[nH]nc1
• Canonical SMILES: CCOC(=O)Cc1cn[nH]n1
• InChI: InChI=1S/C6H9N3O2/c1-2-11-6(10)3-5-4-7-9-8-5/h4H,2-3H2,1H3,(H,7,8,9)
• InChIKey: FDNUSDNNHATIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2H-1,2,3-triazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(2H-1,2,3-triazol-4-yl)acetate
• Synonyms: 2H-1,2,3 TRIAZOLE-2-ACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 4320-90-5

CALCULATED PROPERTIES

• Acid pKa: 7.9732285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.026607366
• LogD (pH = 7.4): -0.07197367
• Log P: 0.028030314
• Molar Refractivity: 39.1273 cm^3
• Polarizability: 14.470996 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%