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

• ChemBase ID: 802109
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: O(C(=O)Cn1nnc(c1)C(=O)C)CC
• Canonical SMILES: CCOC(=O)Cn1nnc(c1)C(=O)C
• InChI: InChI=1S/C8H11N3O3/c1-3-14-8(13)5-11-4-7(6(2)12)9-10-11/h4H,3,5H2,1-2H3
• InChIKey: BZTIQLZCLBJUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-acetyl-1H-1,2,3-triazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-acetyl-1,2,3-triazol-1-yl)acetate
• Synonyms: ETHYL (4-ACETYL-1H-1,2,3-TRIAZOL-1-YL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 14.020069
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.055586975
• LogD (pH = 7.4): -0.05558691
• Log P: -0.055586804
• Molar Refractivity: 58.9515 cm^3
• Polarizability: 18.26422 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%