1,2,3-triazole derivative: Synthesis, characterization, DFT, molecular docking study and antibacterial-antileishmanial activities

Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

“…For the 1,2,3-triazole group, the average C=C, N=N, and N–N bond lengths for the two independent molecules are 1.368 Å, 1.3045 Å, and 1.37 Å, respectively, and the value for the N–N–N angle is 104.715°. These bond lengths and the angle are consistent with those reported [ 26 , 27 , 28 ]. It should be noted that the presence of hydrogen bonds has an influence on the vibration modes of some functional groups such as the OH and NH moieties which is consistent with the literature [ 29 ].…”

Sustainable synthesis of 1,4-disubstituted and N-unsubstituted 1,2,3-triazoles using reusable ZnO-CTAB nanocrystals

“…Moreover, the triazole derivative 4-((1-(4-chlorobenzyl)-1H- 1,2,3-triazole-4-yl)methoxy)-3-methoxybenzaldehyde, which is well-known as an anti-bacterial agent, could be successfully synthesized using our protocol (Scheme 3 and 6v). 35 The catalyst was also capable of forming 1,4-regioselective triazoles via the one-pot three-component reaction of benzyl bromides, sodium azide and aromatic alkynes. The corresponding products were formed with 75-90% yields (Scheme 4 and 9a-h).…”

“…Moreover, the triazole derivative 4-((1-(4-chlorobenzyl)-1 H -1,2,3-triazole-4-yl)methoxy)-3-methoxybenzaldehyde, which is well-known as an anti-bacterial agent, could be successfully synthesized using our protocol (Scheme 3 and 6v ). 35…”

Unveiling the ion sensing capabailities of ‘click’ derived chalcone-tailored 1,2,3-triazolic isomers for Pb(ii) and Cu(ii) ions: DFT analysis

“…Density Functional Theory (DFT) serves as a foundational approach in computational chemistry, offering an insightful method for predicting and refining the optimized structures of molecules, materials, and complex systems by the employment of quantum mechanical equations governing the electron density distribution. 37 Envisaging this, the energy-optimized structures of both probes 6 and 9 were investigated using the B3LYP hybrid functional with the basis set 631G+(d,p) in DFT (Gaussian software). 38 The optimized structures of the probes 6 and 9 are illustrated in Fig.…”