X-ray single-crystal structure analysis, UV-Vis, and photoluminescent properties of organic compound, 9-(4-(5-(6-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl)phenyl)-9H-carbazole(compound 1) were studied. Compound 1 crystallizes in monoclinic system, space group P2;with a = 16.0434(9), b = 17.920(1), c = 8.3453(5) ?, β = 94.142(5)°, V = 2393.0(2), Z = 4, M;= 477.55, D;= 1.326 g/cm;, F(000) = 1000, μ = 0.080 mm;, GOOF = 1.025, the final R = 0.0505 and wR = 0.1226 for 4921 observed reflections with I > 2σ(I). Compound 1 is a donor-acceptor type molecule, in which the carbazolyl group(cz) acts as an electron donor, and the group of 2-(1,3-diphenyl-1H-1,2,4-triazol-5-yl)-6-methylpyridine(MePyTz) as an electron acceptor. In methylene chloride, compound 1 exhibits deep blue luminescence with maximum at 440 nm, lifetime of 4.2 ns under N;and quantum yield of ф = 0.18 at room temperature. The experimental and computational results show that the emission of compound 1 originates from the lowest singlet excited state(S;) with charge transfer character.