Experimental, theoretical and biological activity study on 1-(4,5-dihydro-3-arylpyrazol-1-yl)-2-(1H-1,2,4-triazol-1-yl)-ethanone

Abstract

Four compounds have been synthesized and characterized by 1 H NMR spectroscopy and elemental analyses, among which 1-(4,5-dihydro-3-phenyl-pyrazol-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone 3a was further confirmed by X-ray crystallographic analysis. The biological activities of these compounds were tested, with the result that they displayed moderate fungicidal activities. In addition, a MO calculations using density functional theory (DFT) at B3LYP/6-31G * level have also been carried out, and the structure-activity relationships for these compounds are discussed.

Local dipole interactions induce helicity of (S)-2-butyl-N-(1,8-naphthaloyl)-2-aminobenzoate molecules containing 1,8-naphthalimide rings utilized as a column building blocks: X-ray and quantum mechanical studies

“…As to the theoretical level, B3LYP method and valence double or triple zeta basis set is currently most popular (e.g. articles published in Structural Chemistry in the years 2005 and 2006 [13][14][15][16][17][18][19][20][21][22][23]). Calculations utilizing only HF theory, which neglects dynamic electronic correlation, were also often reported [24][25][26].…”

Interplay of thermochemistry and Structural Chemistry, the journal (volume 17, 2006) and the discipline

“…As continuation of research for better herbicidal and fungicidal activities study, Xu et al [134] reported in the next paper report the syntheses and characterization of four new compounds containing 1H-1,2,4-triazole and 4,5-dihydro-1H-pyrazole frameworks. Biological tests of synthesized compounds showed their moderate fungicidal activities.…”

Synthesis and QSAR studies on 1-[(5-substituted-1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,4-triazole as antifungal agents

“…Propiconazole and difenoconazole are two important representatives of this class, especially the latter, which has been used as the most efficient triazole fungicide in the control of some common plant diseases [5,6]. Consequently, spurred by the need for new antifungal agents and the fact that many new effective fungicides possess heterocyclic rings in their structure, such as 1,2, 4-triazole ring, over the last few years we have synthesized some novel 1,2,4-triazole derivatives [7] and tested them for antifungal activity against Gibberella zeae, Alternaria solani, Phoma asparagi, Physalospora pircola, and Cercospora arachidicola. The results of preliminary biological tests showed that all of these compounds possess certain antifungal activities.…”