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
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
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
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.
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.