3-(2-Fluoro­phen­yl)-6-(phenoxy­meth­yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole

The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia­diazo­les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharm...

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Detalles Bibliográficos
Autores principales: Holm, Melanie, Schollmeyer, Dieter, Laufer, Stefan
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2008
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2961052/
https://www.ncbi.nlm.nih.gov/pubmed/21202091
http://dx.doi.org/10.1107/S1600536808003917
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author Holm, Melanie
Schollmeyer, Dieter
Laufer, Stefan
author_facet Holm, Melanie
Schollmeyer, Dieter
Laufer, Stefan
author_sort Holm, Melanie
collection PubMed
description The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia­diazo­les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluoro­phenyl and phenyl rings are 20.21 (3) and 5.43 (1)°, respectively; the dihedral angle between the two benzene rings is 15.80 (4)°.
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spelling pubmed-29610522010-12-30 3-(2-Fluoro­phen­yl)-6-(phenoxy­meth­yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole Holm, Melanie Schollmeyer, Dieter Laufer, Stefan Acta Crystallogr Sect E Struct Rep Online Organic Papers The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia­diazo­les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluoro­phenyl and phenyl rings are 20.21 (3) and 5.43 (1)°, respectively; the dihedral angle between the two benzene rings is 15.80 (4)°. International Union of Crystallography 2008-03-12 /pmc/articles/PMC2961052/ /pubmed/21202091 http://dx.doi.org/10.1107/S1600536808003917 Text en © Holm et al. 2008 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Holm, Melanie
Schollmeyer, Dieter
Laufer, Stefan
3-(2-Fluoro­phen­yl)-6-(phenoxy­meth­yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole
title 3-(2-Fluoro­phen­yl)-6-(phenoxy­meth­yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole
title_full 3-(2-Fluoro­phen­yl)-6-(phenoxy­meth­yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole
title_fullStr 3-(2-Fluoro­phen­yl)-6-(phenoxy­meth­yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole
title_full_unstemmed 3-(2-Fluoro­phen­yl)-6-(phenoxy­meth­yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole
title_short 3-(2-Fluoro­phen­yl)-6-(phenoxy­meth­yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole
title_sort 3-(2-fluoro­phen­yl)-6-(phenoxy­meth­yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2961052/
https://www.ncbi.nlm.nih.gov/pubmed/21202091
http://dx.doi.org/10.1107/S1600536808003917
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AT schollmeyerdieter 32fluorophenyl6phenoxymethyl124triazolo34b134thiadiazole
AT lauferstefan 32fluorophenyl6phenoxymethyl124triazolo34b134thiadiazole

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