Anti-corrosion of carbon steel in 1 M HCl by 6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbonitrile and 1-acetyl-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbothioamide, was studied using electrochemical, DFT and molecular dynamics simulation techniques.