《Synthesis, spectroscopic characterizations, DFT, molecular docking and molecular dynamics simulations of a novel 2-methyl-3H-benzimidazolo[1,2-b][1,2,4]triazepin-4(5H)-one》 was written by El Bakri, Youness; Anouar, El Hassane; Subramani, Karthikeyan; Ben-Yahya, Ali; Essassi, El Mokhtar. COA of Formula: C7H7N3 And the article was included in Journal of Molecular Structure in 2020. The article conveys some information:
A novel compound named 2-methyl-3H-benzimidazolo[1,2-b][1,2,4]triazepin-4(5H)-one I was synthesized and characterized by spectroscopic techniques (FT-IR), UV-Vis, 1H NMR, 13C NMR and mass spectra. The optimized mol. structure anal., vibrational wave numbers, 13C and 1H NMR chem. shifts of the title mol. had been performed at DFT/B3LYP method with 6-31 + G(d,p) basis set. The electronic absorption wavelengths computed using B3LYP, B3P86 and PBE0 hybrid functional. The scaled vibrational modes and the predicted 13C NMR and 1H NMR chem. shifts were relatively in good agreement with the corresponding exptl. ones. However, B3LYP, B3P86 and PBE0 hybrid functional failed in reproduction of exptl. λMAX of the tilted compound and it was underestimated by the tested hybrid functionals with deviations to the exptl. values of 30, 34 and 40 nm for B3LYP, B3P86 and PBE0, resp. In addition, mol. docking and mol. dynamics simulations of titled compound were carried out to determine its binding modes and stability within the leucine-rich repeat kinase 2 active site. In the experiment, the researchers used many compounds, for example, 1H-Benzo[d]imidazol-2-amine(cas: 934-32-7COA of Formula: C7H7N3)
1H-Benzo[d]imidazol-2-amine(cas: 934-32-7) can be used in the hydrolysis of a choline carbonate. It was also used in the synthesis of imidazo[1,2-a]benzimidazoles.COA of Formula: C7H7N3
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem