Use this url to cite publication: https://hdl.handle.net/20.500.14172/24971
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New 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3- a][1,5]benzodiazepines: synthesis and computational study
Type of publication
Straipsnis Web of Science ir Scopus duomenų bazėje / Article in Web of Science and Scopus database (S1)
Type of document
type::text::journal::journal article::research article
Author(s)
Vilniaus universitetas | ||
Karalius, Antanas | Royal Institute of Technology | |
Staniulytė, Zita | Vilniaus universitetas | |
Sirutkaitis, Romualdas Aleksas | Vilniaus universitetas | |
Palaima, Algirdas | Vilniaus universitetas | |
Laurynėnas, Audrius | Vilniaus universitetas | |
Anusevičius, Žilvinas | Vilniaus universitetas |
Title
New 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3- a][1,5]benzodiazepines: synthesis and computational study
Publisher
Basel : MDPI
Date Issued
Date Issued | Volume | Issue | Start Page | End Page |
---|---|---|---|---|
2015-03-20 | vol. 20 | no. 4 | 5392 | 5408 |
Is part of
Molecules
Field of Science
Abstract
Triazole derivatives constitute an important group of heterocyclic compounds have have been the subject of extensive study in the recent past. These compounds have shown a wide range of biological and pharmacological activities. In this work, new fused tricyclic 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]-benzodiazepines have been synthesized by the thermal cyclization of N'-(2,3-dihydro-1H-1,5-benzodiazepin-4-yl)-3- nitrobenzohydrazides. After screening ethanol, toluene and 1-butanol as solvents, butanol-1 was found to be the best choice for the cyclization reaction in order to obtain the highest yields of tricyclic derivatives. The chemical structures of the synthesized compounds were elucidated by the analysis of their IR, 1H- and 13C-NMR spectral data. For tentative rationalization of the reaction processes, the global and local reactivity indices of certain compounds, taking part in the reaction pathway, were assessed by means of quantum mechanical calculations using the conceptual density functional theory (DFT) approach. This work could be useful for the synthesis of new heterocyclic compounds bearing a fused triazole ring.
ISSN (of the container)
1420-3049
WOS
000354480700010
Scopus
2-s2.0-85047700007
eLABa
8630362
Coverage Spatial
Šveicarija / Switzerland (CH)
Language
Anglų / English (en)
Bibliographic Details
39
Date Reporting
2015
Access Rights
Atviroji prieiga / Open Access
Journal | IF | AIF | AIF (min) | AIF (max) | Cat | AV | Year | Quartile |
---|---|---|---|---|---|---|---|---|
MOLECULES | 2.465 | 3.135 | 3.135 | 3.135 | 1 | 0.786 | 2015 | Q2 |
Journal | IF | AIF | AIF (min) | AIF (max) | Cat | AV | Year | Quartile |
---|---|---|---|---|---|---|---|---|
MOLECULES | 2.465 | 3.135 | 3.135 | 3.135 | 1 | 0.786 | 2015 | Q2 |
Journal | Cite Score | SNIP | SJR | Year | Quartile |
---|---|---|---|---|---|
Molecules | 4.1 | 1.18 | 0.57 | 2015 | Q2 |