ethyl 2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}acetate

• ChemBase ID: 38067
• Molecular Formular: C10H11N5O3
• Molecular Mass: 249.22604
• Monoisotopic Mass: 249.08618924
• SMILES: n1c(nn2c1nccc2)C(=O)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C10H11N5O3/c1-2-18-7(16)6-12-9(17)8-13-10-11-4-3-5-15(10)14-8/h3-5H,2,6H2,1H3,(H,12,17)
• InChIKey: SPKYSOCIHAIYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}acetate
• IUPAC Traditional name: ethyl 2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}acetate
• Synonyms: Ethyl N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)glycinate

Database IDs

• MDL Number: MFCD03074163
• PubChem SID: 161001374
• PubChem CID: 4299604

CALCULATED PROPERTIES

• Acid pKa: 12.766003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.061525986
• LogD (pH = 7.4): 0.061524305
• Log P: 0.061526015
• Molar Refractivity: 72.8432 cm^3
• Polarizability: 22.670786 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false