%0 Journal Article
%T Synthesis, Molecular Structure and Characterization of Allylic Derivatives of 6-Amino-3-methyl-1,2,4-triazolo[3,4-f][1,2,4]-triazin-8(7H)-one
%A Long-Chih Hwang
%A Shin-Yi Jane
%A Hsing-Yi Lai
%A Chun-Hsien Tu
%A Gene-Hsiang Lee
%J Molecules
%D 2006
%I MDPI AG
%R 10.3390/11060444
%X 1-Allyl- (2) and 7-allyl-6-amino-3-methyl-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H)-one (3) were obtained via the 18-crown-6-ether catalyzed room temperature reactionof 6-amino-3-methyl-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H)-one (1) with potassiumcarbonate and allyl bromide in dry acetone. The structures of these two derivatives wereverified by 2D-NMR measurements, including gHSQC and gHMBC measurements. Theminor compound 2 may possess aromatic character. A single crystal X-ray diffractionexperiment indicated that the major compound 3 crystallizes from dimethyl sulfoxide in themonoclinic space group P21/n and its molecular structure includes an attached dimethylsulfoxide molecule, resulting in the molecular formula C10H16N6O2S. Molecular structuresof 3 are linked by extensive intermolecular N-H，，，N hydrogen bonding [graph set C 1 (7)]. 1Each molecule is attached to the dimethyl sulfoxide oxygen via N-H，，，O intermolecularhydrogen bonding. The structure is further stabilized by π-π stacking interactions.
%K 1
%K 2
%K 4-Triazine
%K 1
%K 2
%K 4-triazolo[3
%K 4-f][1
%K 2
%K 4]triazine
%K aromatic molecule
%K X-ray crystal structure
%K hydrogen bonds.
%U http://www.mdpi.com/1420-3049/11/6/444