K. Shikhaliev, D. V. Krylski, A. Potapov
Jun 1, 2008
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Journal
Russian Chemical Bulletin
Abstract
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**).