Spectral, DFT/B3LYP and molecular docking analyses on ethyl 2-(5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)pent-4-enoate
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DOI: 10.1016/j.molstruc.2020.127680
Abstract: Abstract In this paper, the compound ethyl 2-(5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)pent-4-enoate was synthesized and identified by FT-IR,1H and 13C NMR, UV–Vis. And single crystal x-ray diffraction. In addition, theoretical calculations including an optimized structure analysis, Hirshfeld surface analysis,… read more here.
Keywords: triazolo pyrimidin; ethyl methyl; pyrimidin pent; methyl triazolo ... See more keywords
Synthesis and crystal structure of N-(4-chlorophenyl)-5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-amine
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DOI: 10.1107/s2056989016019629
Abstract: The title compound, N-(4-chlorophenyl)-5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-amine, was synthesized by cyclization of 1-(4,6-dimethylpyrimidin-2-yl)-4-phenylthiosemicarbazide in the presence of Ni(NO3)2. In the crystal, molecules form inversion dimers via pairs of N—H⋯N hydrogen bonds, which are packed into layers by π-stacking… read more here.
Keywords: chlorophenyl dimethyl; pyrimidin amine; triazolo pyrimidin; dimethyl triazolo ... See more keywords