Synthesis and Molecular Structure of 6-Amino-3-benzyl- mercapto-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H)-one

Molecules

Long-Chih Hwang²  Chun-Hsien Tu³  Jung-Hui Wang¹ 

[1] Department of Pharmacy, Kaohsiung Veterans General Hospital, Kaohsiung City 807, Taiwan, ROC;Faculty of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung City 80708, Taiwan, ROC;Department of Psychiatry, Longcyuan Veterans Hospital, Pingtung 912, Taiwan, ROC

关键词: 1;    2;    4-Triazine;    1;    2;    4-triazolo[3;    4-f][1;    2;    4]triazine;    X-ray crystal structure;    hydrogen bonds;   

DOI  :  10.3390/11020169

来源: mdpi

【 摘 要 】

The title compound 6-amino-3-benzylmercapto-1,2,4-triazolo[3,4-f][1,2,4]- triazin-8(7H)-one (4), molecular formula C₁₁H₁₀N₆OS, was obtained by the reaction of 3-amino-2-benzyl-6-hydrazino-1,2,4-triazin-5(2H)-one (3) with carbon disulfide in a water/pyridine mixture. Compound 4 can also be synthesized by reacting 6-amino-3(2H)mercapto-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H)-one (7) with benzyl bromide in methanolic ammonia water. The compound crystallizes in the monoclinic space group P2₁/c with a = 7.2926(15), b = 14.456(2), c = 11.436(2) Å, β = 105.30(2)°, V = 1162.9(4) ų and Z = 4, resulting in a density D_calc of 1.567 g/cm³. Molecules of 4 are linked by extensive intermolecular N-H···N and N-H···O hydrogen bonding [graph set (9)]. The structure is further stabilized by π-π stacking interactions.

【 授权许可】

Unknown   
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