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.
Key indicatorsSingle-crystal X-ray study T = 293 K Mean (C-C) = 0.002 Å R factor = 0.029 wR factor = 0.075 Data-to-parameter ratio = 17.9For details of how these key indicators were automatically derived from the article, see View of the title compound, with displacement ellipsoids drawn at the 40% probability level.
In the title compound, C14H10ClNO3S, the mean planes of benzisothiazole moiety and the 4‐chlorobenzene ring make a dihedral angle of 66.2 (5)°. Weak intermolecular C—H⋯O hydrogen bonds link molecules into linear chains extending along the b axis.
A series of 1-[(1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,4-triazole derivatives were prepared and evaluated for their antifungal activities. The chemical structures of these compounds were determined by means of elemental analyses, 1 H NMR, and X-ray crystallography. Quantitative structureactivity relationship (QSAR) studies were performed on these compounds using physicochemical parameters as independent parameters and antifungal activity as a dependent parameter, where antifungal activity correlated best (r [ 0.9) with hydrophobic parameters (p) and indicator (H). Moreover, the results are interpreted on the basis of a multiple regression model. The model has been internally and externally validated. Furthermore, the domain of applicability which indicates the area of reliable predictions is defined.
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