An article Synthesis, biological evaluation and DFT calculation of novel pyrazole and pyrimidine derivatives WOS:000456491500033 published article about DENSITY-FUNCTIONAL THEORY; ANTIMICROBIAL EVALUATION; REGIOSELECTIVE SYNTHESIS; VERSATILE PRECURSORS; MOLECULAR-STRUCTURE; CRYSTAL-STRUCTURE; INHIBITORS; DOCKING; OPTIMIZATION; HETEROCYCLES in [Farag, Ahmad M.] Cairo Univ, Dept Chem, Fac Sci, Giza 12613, Egypt; [Fahim, Asmaa M.] Natl Res Ctr Dokki, Dept Green Chem, POB 12622, Cairo, Egypt in 2019.0, Cited 66.0. Name: 1H-1,2,4-Triazol-5-amine. The Name is 1H-1,2,4-Triazol-5-amine. Through research, I have a further understanding and discovery of 61-82-5
The utility of the enaminonitriles 3a and 3b for the synthesis of the pyrazole derivatives 5a,b, 7a,b, diaminopyrimidine derivatives 9,11, pyrazolo[1,5-alpha]pyrimidines 12,15, triazolo[4,3-alpha]pyrimidines 13,16, imidazo[1,2-alpha]pyrimidine derivatives 14 and 17, was explored. Most of the synthesized compounds showed excellent in vitro antitumor activity against MCF-7 cell line. They also exhibted high antimicrobial and antioxidant activities. Density functional theory (DFT) calculations at the B3LYP/6-31G level of theory have been carried out to investigate the equilibrium geometry of the novel phenylpyrazolo[1,5-alpha]pyrimidin-6-yl)methanone derivative 12 and phenylpyrazolo[1,5-alpha]pyrimidine derivative 15. The structure-activity relationship (SAR) has been used to correlate the biological activity with the appropriate quantum such as total energy. The energy of the HOMO and LUMO and Mulliken atomic charges were also calculated. (C) 2018 Elsevier B.V. All rights reserved.
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Reference:
Article; Safari, Niloufar; Shirini, Farhad; Tajik, Hassan; Journal of Molecular Structure; vol. 1201; (2020);,
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics