90558-96-6Relevant articles and documents
2-R-7-methyl[1,2,4]triazolo[2,3-a]pyrimidines: Synthesis and structures
Shikhaliev,Krylski,Potapov,Nefedov,Sidorenko
experimental part, p. 1268 - 1272 (2009/07/11)
Reactions of 5-R-3-amino-1,2,4-triazoles with ethoxymethylideneacetylacetone and ethyl ethoxymethylideneacetoacetate proceeded regioselectively, giving 2-R-7-methyl[1,2,4]triazolo[2,3-a]-pyrimidines in good yields. The compounds obtained were characterized by elemental analysis, 1H NMR spectroscopy, and X-ray diffraction analysis (for ethyl 2-ethylthio-7-methyl[1,2,4]triazolo[2,3-a]pyrimidine-6-carboxylate). The frontier orbitals, the molecular electrostatic potential, and the geometries of the reagent molecules were calculated by the DFT method (B3LYP/6-31G* *).
