4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
The title compound, 4-(4-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione (1), was synthesized by a hetero-cyclization reaction of 4-chlorophenyl isothiocyanate and formic hydrazide. Compound 1 was characterized by a single-crystal X-ray structure determination as well as 1H and 13C{1H} NMR, IR,...
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| Online Access: | http://eprints.sunway.edu.my/998/1/Tiekink%204-4-Chlorophenyl%20molbank-2019-M1047.pdf http://eprints.sunway.edu.my/998/ https://www.mdpi.com/1422-8599/2019/1/M1047 https://doi.org/10.3390/M1047 |
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my.sunway.eprints.9982020-10-12T07:45:46Z http://eprints.sunway.edu.my/998/ 4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione Yeo, Chien Ing * Ainnul H. S. Azizan, * Tiekink, Edward R. T. * QD Chemistry The title compound, 4-(4-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione (1), was synthesized by a hetero-cyclization reaction of 4-chlorophenyl isothiocyanate and formic hydrazide. Compound 1 was characterized by a single-crystal X-ray structure determination as well as 1H and 13C{1H} NMR, IR, and UV spectroscopy, and microelemental analysis. X-ray crystallography on 1 confirms the molecule exists as the thione tautomer and shows the five-membered ring to be planar and to form a dihedral angle of 82.70(5)° with the appended chlorophenyl ring, indicating an almost orthogonal relationship. In the molecular packing, supramolecular dimers are formed via thioamide-N–H⋯S(thione) hydrogen bonds and these are connected by C=S⋯π(triazolyl) and C-Cl⋯π(triazolyl) interactions, leading to a three-dimensional architecture MDPI 2019-02-19 Article PeerReviewed text en cc_by_nc_4 http://eprints.sunway.edu.my/998/1/Tiekink%204-4-Chlorophenyl%20molbank-2019-M1047.pdf Yeo, Chien Ing * and Ainnul H. S. Azizan, * and Tiekink, Edward R. T. * (2019) 4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione. Molbank, 1. p. 1047. ISSN 1422-8599 https://www.mdpi.com/1422-8599/2019/1/M1047 https://doi.org/10.3390/M1047 |
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QD Chemistry Yeo, Chien Ing * Ainnul H. S. Azizan, * Tiekink, Edward R. T. * 4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione |
| description |
The title compound, 4-(4-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione (1), was synthesized by a hetero-cyclization reaction of 4-chlorophenyl isothiocyanate and formic hydrazide. Compound 1 was characterized by a single-crystal X-ray structure determination as well as 1H and 13C{1H} NMR, IR, and UV spectroscopy, and microelemental analysis. X-ray crystallography on 1 confirms the molecule exists as the thione tautomer and shows the five-membered ring to be planar and to form a dihedral angle of 82.70(5)° with the appended chlorophenyl ring, indicating an almost orthogonal relationship. In the molecular packing, supramolecular dimers are formed via thioamide-N–H⋯S(thione) hydrogen bonds and these are connected by C=S⋯π(triazolyl) and C-Cl⋯π(triazolyl) interactions, leading to a three-dimensional architecture |
| format |
Article |
| author |
Yeo, Chien Ing * Ainnul H. S. Azizan, * Tiekink, Edward R. T. * |
| author_facet |
Yeo, Chien Ing * Ainnul H. S. Azizan, * Tiekink, Edward R. T. * |
| author_sort |
Yeo, Chien Ing * |
| title |
4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione |
| title_short |
4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione |
| title_full |
4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione |
| title_fullStr |
4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione |
| title_full_unstemmed |
4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione |
| title_sort |
4-(4-chlorophenyl)-4,5-dihydro-1h-1,2,4-triazole-5-thione |
| publisher |
MDPI |
| publishDate |
2019 |
| url |
http://eprints.sunway.edu.my/998/1/Tiekink%204-4-Chlorophenyl%20molbank-2019-M1047.pdf http://eprints.sunway.edu.my/998/ https://www.mdpi.com/1422-8599/2019/1/M1047 https://doi.org/10.3390/M1047 |
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