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1,2,4-Triazolo[4,3-a]pyridine (TP) is a key intermediate in pesticides,materials and medicines.The title compound 4-(((8-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)thio)methyl)benzonitrile was synthesized via three steps,and its structure was characterized by 1H NMR,HRMS and X-ray diffraction.Single-crystal X-ray diffraction reveals that it crystallizes in the monoclinic system,space group P21/c.Four TP molecules in the symmetric unit are linked through the O-H… O and O-H…N hydrogen bonding interactions via two H2O molecules along with two π-π interactions.The preliminary antifungal activity results indicated that the compound TP exhibited good activities.Theoretical calculation was carried out by DFT method using the 6-31G basis set.