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In this research paper, we report the cytotoxic and apoptotic effects of 1,2,3-triazole derivatives in a unique

In the title molecule, C20H21N3O3, the allyl substituent is rotated out of the plane of its attached phenyl ring [torsion angle 100.66 (15)°]. In the crystal, C—HMthphn...OMthphn (Mthphn = methoxyphenyl) hydrogen bonds lead to the formation of (100) layers that are connected into a three-dimensional network by C—H...π(ring) interactions, together with π–π stacking interactions [centroid-to-centroid distance = 3.7318 (10) Å] between parallel phenyl rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (48.7%) and H...C/C...H (23.3%) interactions. Computational chemistry reveals that the C—HMthphn...OMthphn hydrogen bond energy is 47.1 kJ mol−1. The theoretical structure, optimized by density functional theory (DFT) at the B3LYP/ 6–311 G(d,p) level, is compared with the experimentally determined molecular structure. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

Two different mol­ecules with point group symmetry 2 are present in the crystal structure of the title compound. Each independent mol­ecule forms chains parallel to the b axis with its symmetry-related counterparts through C—H⋯π(ring) inter­actions., The asymmetric unit of the title compound, C23H28O4, comprises two half-mol­ecules, with the other half of each mol­ecule being completed by the application of twofold rotation symmetry. The two completed mol­ecules both have a V-shaped appearance but differ in their conformations. In the crystal, each independent mol­ecule forms chains extending parallel to the b axis with its symmetry-related counterparts through C—H⋯π(ring) inter­actions. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (65.4%), H⋯C/C⋯H (21.8%) and H⋯O/O⋯H (12.3%) inter­actions. Optimized structures using density functional theory (DFT) at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structures in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

We report the synthesis of new series of heterocyclic systems eugenol 1 derivatives by the mixed condensation reaction of 1,3-dipolar azide and the oxide of p-chlorophenylnitrile on the 4-allyl-2-m...

In the crystal structure, C—HMthphn⋯OMthphn (Mthphn = meth­oxy­phen­yl) hydrogen bonds form corrugated layers parallel to (100) that are connected along the a axis by C—H⋯π(ring) and π–π stacking inter­actions., In the title mol­ecule, C20H21N3O3, the allyl substituent is rotated out of the plane of its attached phenyl ring [torsion angle 100.66 (15)°]. In the crystal, C—HMthphn⋯OMthphn (Mthphn = meth­oxy­phen­yl) hydrogen bonds lead to the formation of (100) layers that are connected into a three-dimensional network by C—H⋯π(ring) inter­actions, together with π–π stacking inter­actions [centroid-to-centroid distance = 3.7318 (10) Å] between parallel phenyl rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (48.7%) and H⋯C/C⋯H (23.3%) inter­actions. Computational chemistry reveals that the C—HMthphn⋯OMthphn hydrogen bond energy is 47.1 kJ mol−1. The theoretical structure, optimized by density functional theory (DFT) at the B3LYP/ 6–311 G(d,p) level, is compared with the experimentally determined mol­ecular structure. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

A novel series of 1,2,3-triazole derivatives containing the eugenol ring (3 and 4) were synthesized in good yields (78 and 82%, respectively) by click chemistry method [Copper-Catalyzed Azide-Alkyne Cycloaddition (CuAAC)]. We report here the cycloaddition reactions involving azides namely 1-azidoheptane (2a) and 1-azido-4-methylbenzene (2b), as well as 4-allyl-2-methoxy-1-(prop-2-yn-1-yloxy)benzene (1) as dipolarophiles. The structures of 3 and 4 were characterized by NMR spectroscopy and confirmed by a single crystal X-ray diffraction study. Predicted spectral data were also obtained using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. Also, the closest contacts between active atoms of the compounds studied were identified through Hirshfeld surface analyses. Based on the Monte Carlo simulation results, compound 4 can act as a good acidic corrosion inhibitor for iron.