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Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one

✍ Scribed by Hasan Tanak; Yavuz Köysal; Metin Yavuz; Orhan Büyükgüngör; Kemal Sancak


Book ID
106240137
Publisher
Springer-Verlag
Year
2009
Tongue
English
Weight
612 KB
Volume
16
Category
Article
ISSN
1610-2940

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📜 SIMILAR VOLUMES


DFT computational modeling studies on 4-
✍ Hasan Tanak 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 552 KB

Density functional calculations of the structure, atomic charges, molecular electrostatic potential and thermodynamic functions have been performed at B3LYP/6-31G(d) level of theory for the title compound 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one. The calculated results s

1-(Acetonyl)-3-(2-thienylmethyl)-4-(4H-1
✍ Ustabaş, Reşat ;Çoruh, Ufuk ;Sancak, Kemal ;Demirkan, Esra ;Vázquez-López, Ezequ 📂 Article 📅 2007 🏛 International Union of Crystallography 🌐 English ⚖ 540 KB

In the title compound, C 12 H 12 N 6 O 2 S, the thiophene ring is disordered equally over two positions, corresponding to rotation of approximately 180 about the C-C single bond. The central triazole ring has substituents at the 1-, 3-, 4-and 5positions. Intermolecular C-HÁ Á ÁN and C-HÁ Á ÁO intera

3-Benzyl-4-phenyl-1H-1,2,4-triazole-5(4H
✍ Jian, Fangfang ;Bai, Zhengshuai ;Xiao, Hailian ;Li, Kai 📂 Article 📅 2005 🏛 International Union of Crystallography 🌐 English ⚖ 124 KB

The title compound, C 15 H 13 N 3 S, was prepared by the reaction of 1-(2-chloroethyl)benzene with hydrazine and phenyl isothiocyanate. Packing is stabilized by N-HÁ Á ÁS intermolecular hydrogen bonds and C-HÁ Á Á interactions.

4-(3-Bromo­benzyl­idene­amino)-3-(4-chlo
✍ Atalay, Şehriman ;Yavuz, Metin ;Kahveci, Bahittin ;Ağar, Erbil ;Şaşmaz, Selami 📂 Article 📅 2004 🏛 International Union of Crystallography 🌐 English ⚖ 309 KB

The title compound, C 16 H 12 BrClN 4 O, contains two benzene rings and a triazole ring which is substituted at the 1,2,4positions. The crystal structure of (I) is stabilized by NÐ HÁ Á ÁO and %±% stacking interactions.