Elsevier
Journal of Molecular Structure
,  volume 1202 ,  pages 127234

Design, synthesis, biological activity, crystal structure and theoretical calculations of novel 1,2,4-triazole derivatives

Publication type: Journal Article
Publication date: 2020-02-01
Elsevier
scimago Q2
wos Q2
SJR: 0.628
CiteScore: 8.0
Impact factor: 4.7
ISSN: 00222860, 18728014
Organic Chemistry
Inorganic Chemistry
Spectroscopy
Analytical Chemistry
Abstract
Series of 1,2,4-triazole Schiff base (Ia-f) were designed and synthesized. Their in-vitro antifungal activity to pythium solani, gibberlla nicotiancola, fusarium oxysporium fs.p. niveum and gibberlla saubinetii were evaluated. The results showed compound If exhibited good activity with tested fungi, which indicated that 1,2,4-triazole scaffold with introduction of imidazole phenyl could keep the antifungal activity. In order to further research the compound If, the crystal structure was detected by X-ray diffraction. Meanwhile, the FT-IR, FT-Raman, natural bond orbital (NBO), HOMO-LUMO and MEP were calculated at B3LYP/6-311G+(d,p) level. All the results will be helpful for further drug design in 1,2,4-triazole analogues.
Found 
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GOST |
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GOST Copy
Jin R. et al. Design, synthesis, biological activity, crystal structure and theoretical calculations of novel 1,2,4-triazole derivatives // Journal of Molecular Structure. 2020. Vol. 1202. p. 127234.
GOST all authors (up to 50) Copy
Jin R., Wang Y., Guo H., Long X., Li J., Yue S., Zhang S., Zhang G., Meng Q., Wang C., Yan H., Tang Y., Zhou S. Design, synthesis, biological activity, crystal structure and theoretical calculations of novel 1,2,4-triazole derivatives // Journal of Molecular Structure. 2020. Vol. 1202. p. 127234.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1016/j.molstruc.2019.127234
UR - https://doi.org/10.1016/j.molstruc.2019.127234
TI - Design, synthesis, biological activity, crystal structure and theoretical calculations of novel 1,2,4-triazole derivatives
T2 - Journal of Molecular Structure
AU - Jin, Ruyi
AU - Wang, Yanyan
AU - Guo, Hui
AU - Long, Xu
AU - Li, Jiajia
AU - Yue, Shijun
AU - Zhang, Shuan
AU - Zhang, Guang-Hui
AU - Meng, Qinghua
AU - Wang, Chuan
AU - Yan, Hao
AU - Tang, Yuping
AU - Zhou, Sha
PY - 2020
DA - 2020/02/01
PB - Elsevier
SP - 127234
VL - 1202
SN - 0022-2860
SN - 1872-8014
ER -
BibTex
Cite this
BibTex (up to 50 authors) Copy
@article{2020_Jin,
author = {Ruyi Jin and Yanyan Wang and Hui Guo and Xu Long and Jiajia Li and Shijun Yue and Shuan Zhang and Guang-Hui Zhang and Qinghua Meng and Chuan Wang and Hao Yan and Yuping Tang and Sha Zhou},
title = {Design, synthesis, biological activity, crystal structure and theoretical calculations of novel 1,2,4-triazole derivatives},
journal = {Journal of Molecular Structure},
year = {2020},
volume = {1202},
publisher = {Elsevier},
month = {feb},
url = {https://doi.org/10.1016/j.molstruc.2019.127234},
pages = {127234},
doi = {10.1016/j.molstruc.2019.127234}
}