Facile Synthesis, Crystal Structure, DFT Calculation and Biological Activities of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazol-5 (4H)-one (5) was written by Saleem, Muhammad;Rafiq, Muhammad;Jeong, Yeon Ki;Cho, Dae Won;Kim, Chong-Hyeak;Seo, Sung-Yum;Choi, Chang-Shik;Hong, Seong-Karp;Lee, Ki Hwan. And the article was included in Medicinal Chemistry (Sharjah, United Arab Emirates) in 2018.Reference of 6834-42-0 This article mentions the following:
The synthesis, characterization and exploration of biol. profile of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazole-5(4H)-one I was reported. The tautomeric interconversion of the compound I was observed by the single crystal XRD and DFT anal. N-(2-fluorophenyl)-2-[2-(3-methoxyphenyl)acetyl]hydrazine carboxamide was synthesized by the condensation of 2-(3-methoxyphenyl)acetohydrazide with 1-fluoro-2-isocyanatobenzene. The dehydrocyclization of N-(2-fluorophenyl)-2-[2-(3-methoxyphenyl)acetyl]hydrazine carboxamide yielded target compound I by refluxing in 2 N aqueous sodium hydroxide solutions The target compound I was characterized by FTIR, 1H-NMR, 13C-NMR, single crystal X-ray diffraction anal. and DFT calculation The enzymic assay measurements were carried out by using a microplate reader (OPTI Max, Tunable Microplate Reader; Wavelength range: 340-850nm; for 96-well plates) while DFT calculation was performed by Gaussian 09 package. The XRD result and DFT calculations showed that compound I predominantly existed in thione conformation and crystallized in the triclinic system of P-1 space group. Furthermore, for the practical applicability of synthesized compound I, the in-vitro acetylcholinesterase as well as α-glucosidase inhibition activities were performed and found moderate enzyme inhibition potential comparable with that of reference inhibitors. This study was helpful for future design and development of potent enzyme inhibitor to control Alzheimer’s as well as diabetic disease. The DFT and single crystal XRD anal. data was helpful for understanding the mechanism of drug binding and its mode of action. In the experiment, the researchers used many compounds, for example, 2-(3-Methoxyphenyl)acetyl chloride (cas: 6834-42-0Reference of 6834-42-0).
2-(3-Methoxyphenyl)acetyl chloride (cas: 6834-42-0) belongs to organic chlorides. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Reference of 6834-42-0
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics