The FTIR and FT-Raman spectra of anilazine have been recorded in the range 400-4000 cm (1) and 50-3500 cm (1) respectively. The optimized geometrical parameters of the compound were calculated using B3LYP method with 6-311G(d,p) basis set. The distribution of the vibrational bands were carried out with the help of normal coordinate analysis (NCA). The H-1 and C-13 nuclear spectra have been recorded and chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method. The UV-Visible spectrum of the compound was recorded in the region 190-900 nm and the electronic properties were determined by time-dependent DFT (TD-DFT) approach. Anilazine was screened for its antifungal activity. Molecular docking studies are conducted to predict its fungicidal activity. (C) 2016 Elsevier B.V. All rights reserved.