The title compound 1-(β-D-glucopyranosyl)-3-amino-5-methyl-1H-1,2,4-triazole was synthesized and characterized by IR, 1H-NMR and elemental analysis. Its single crystals of 2H2O adduct suitable for X-ray analysis were obtained by the slow evaporation of a H2O solution and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic, space group P212121 with a = 7.7490(15), b = 10.424(2), c = 17.447(4) , V = 1409.3(5) 3, Z = 4, C9H20N4O7, Mr = 296.29, Dc = 1.396 g/cm3, μ = 0.120 mm-1, S = 1.007, F(000) = 632, R = 0.0686 and wR = 0.1560 for 1217 observed reflections with I > 2σ(I). The title molecules are linked through intermolecular hydrogen bonds to form two 1-D chain structures, and such adjacent chains are further linked by intermolecular hydrogen bonds and H2O bridges to form a 3-D supramolecular network structure. The preliminary bioassay results showed that the title compound exhibits fungicidal activities against Gibberella zeae and Colletotrichum orbiculare.
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