The work describes synthesis of a bioactive molecule 2-(4-fluorophenyl)-4-(4-(4-methoxyphenyl)-5-(3-nitrophenyl)-4H- 1, 2, 4-triazol-3-yl)quinoline. The characterization has been done with the help of various spectroscopic techniques followed by in-silico studies including various structural parameters viz. electrostatic potential, electrophilicity (ω), chemical potential (μ), chemical hardness (η), thermodynamic properties at various temperatures, Natural bond orbital (NBO), Non-linear optical (NLO), electric dipole moment, polarizability and first static hyperpolarizability. Reactivity descriptors were also investigated to find out the sites liable for electrophilic and nucleophilic attack. The compound was also bio-evaluated for its antimicrobial and antioxidant activity. It showed significant activity against S. typhi and a positive antioxidant activity shown by reduction in color with percentage inhibition of 89%.

中文翻译：

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生物活性2-(4-氟苯基)-4-(4-(4-甲氧基苯基)-5-(3-硝基苯基)-4H-1,2的合成、计算、FT-IR、NMR和UV-Vis光谱研究， 4-三唑-3-基）喹啉

该工作描述了生物活性分子 2-(4-fluorophenyl)-4-(4-(4-methoxyphenyl)-5-(3-nitrophenyl)-4H-1, 2, 4-triazol-3-yl)quinoline 的合成. 表征是在各种光谱技术的帮助下完成的，随后是计算机研究，包括各种结构参数，即。静电势、亲电性 (ω)、化学势 (μ)、化学硬度 (η)、各种温度下的热力学性质、自然键轨道 (NBO)、非线性光学 (NLO)、电偶极矩、极化率和第一静态超极化率. 还研究了反应性描述符以找出易受亲电和亲核攻击的位点。该化合物还对其抗菌和抗氧化活性进行了生物评估。它显示出对 S 的显着活性。