4-Amino-3-(1,2,4-triazol-1-yl)-1H-1,2,4-triazole-5(4H)-thione

Abstract

In the mol­ecule of the title compound, C5H7N7S, the essentially planar triazole ring and the 4‐amino‐5‐mercapto‐1,2,4‐triazole moiety make a dihedral angle of 70.97 (5)°. In the crystal structure, weak inter­molecular N—H⋯N and N—H⋯S hydrogen bonds stabilize the packing.

2-{5-[(1H-1,2,4-Triazol-1-yl)methyl]-1,3,4-oxadiazol-2-ylthio}-1-(2,4-dichlorophenyl)ethanone

“…In (I), the bond lengths and angles of the triazole and 1,3,4-oxadiazole rings (Table 1) are in a good agreement with the values quoted in previous reports (Xu et al, 2005;Zhang et al, 2002). Atoms C11 and S1 lie in the plane of the 1,3,4oxadiazole ring (C9/C10/N1/N2/O1).…”

4-(2-Hydroxybenzylideneamino)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione

“…Bond lengths and angles of the triazole rings (Table 1) are in agreement with those in previous reports (Li et al, 2005;Xu et al, 2005). The molecule exists in the thione tautomeric form, with an S═ C distance of 1.6762 (15) Å, which indicates substantial double-bond character (Escobar-Valderrama et al, 1989).…”

A quantitative structure-activity relationship study of antifungal analogues of 3,4-substituted 5-((1H-1, 2, 4-triazol-1-yl)methyl)-4H-1,2,4-triazole

“…A1-26 and A39 ( Fig. 1 and Table 1) were prepared according to the references described [9][10][11][12], and their structures were confirmed by 1 H NMR analysis, IR analysis, elementary analysis, and single crystal X-ray diffraction (see Supporting Information).…”

“…Cross validation of obtained equations were checked by employing the Leave one out (LOO) [13] method. The idea behind this method is to predict the property value for a compound from the data set, which is in turn predicted from the regression equation calculated from the data for [10] b From ref [11] c From ref [12] all other compounds. A ''cross-validated Q LOO 2 '' can be defined as: Q LOO 2 = (SD-PRESS)/SD, where SD is the sum of the squared deviations of each biological property value from their mean, and PRESS is the sum, over all compounds, of the squared differences between the actual and ''predicted'' biological property values.…”

“…Structural limitations to binding have been analyzed with computer graphic approaches [26]. Conformations of compound A11, A26, and A33 [11,12] are shown in Fig. 3.…”