English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/165639
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:

DC FieldValueLanguage
dc.contributor.authorFarrán, M. Ángeles-
dc.contributor.authorBonet, Maria Angels-
dc.contributor.authorClaramunt, Rosa M.-
dc.contributor.authorTorralba, M. Carmen-
dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorElguero, José-
dc.date.accessioned2018-06-04T12:50:30Z-
dc.date.available2018-06-04T12:50:30Z-
dc.date.issued2018-
dc.identifierdoi: 10.1107/S2053229618004394-
dc.identifierissn: 2053-2296-
dc.identifier.citationActa Crystallographica Section C: Structural Chemistry 74: 513-522 (2018)-
dc.identifier.urihttp://hdl.handle.net/10261/165639-
dc.description.abstractJ147 [N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N′-(3-methoxybenzylidene)acetohydrazide] has recently been reported as a promising new drug for the treatment of Alzheimer's disease. The X-ray structures of seven new 1,4-diaryl-5-trifluoromethyl-1H-1,2,3-triazoles, namely 1-(3,4-dimethylphenyl)-4-phenyl-5-trifluoromethyl-1H-1,2,3-triazole (CHFN, 1), 1-(3,4-dimethylphenyl)-4-(3-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole (CHFNO, 2), 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole (CHFNO, 3), 1-(2,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole (CHFNO, 4), 1-[2,4-bis(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole (CHFNO, 5), 1-(3,4-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole (CHFNO, 6) and 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenol (CHFNO, 7), have been determined and compared to that of J147. B3LYP/6-311++G(d,p) calculations have been performed to determine the potential surface and molecular electrostatic potential (MEP) of J147, and to examine the correlation between hydrazone J147 and the 1,2,3-triazoles, both bearing a CF substituent. Using MEPs, it was found that the minimum-energy conformation of 4, which is nearly identical to its X-ray structure, is closely related to one of the J147 seven minima.-
dc.description.sponsorshipThis work has been supported by the Spanish Ministerio de Economı´a, Industria y Competitividad (CTQ2014-56833-R and CTQ2015-63997-C2-2-P) and Comunidad Auto´noma de Madrid (S2013/ MIT-2841, Fotocarbon). Computer, storage and other resources from the CTI (CSIC) are gratefully acknowledged-
dc.publisherWiley-VCH-
dc.relation.isversionofPublisher's version-
dc.rightsopenAccess-
dc.subjectJ147-
dc.subjectMolecular electrostatic potentials-
dc.subjectAlzheimer’s disease-
dc.subject1,2,3-triazoles-
dc.subjectCrystal structure-
dc.subjectDFT calculations-
dc.titleThe structures of 1,4-diaryl-5-trifluoromethyl-1H-1,2,3-triazoles related to J147, a drug for treating Alzheimer's disease-
dc.typeartículo-
dc.identifier.doihttp://dx.doi.org/10.1107/S2053229618004394-
dc.date.updated2018-06-04T12:50:30Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
dc.contributor.funderComunidad de Madrid-
dc.contributor.funderMinisterio de Economía, Industria y Competitividad (España)-
dc.relation.csic-
dc.identifier.funderhttp://dx.doi.org/10.13039/100012818es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100010198es_ES
Appears in Collections:(IQM) Artículos
Files in This Item:
File Description SizeFormat 
Acta Cryst. (2018). C74, 513–522.pdf1,73 MBAdobe PDFThumbnail
View/Open
Show simple item record
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.