Organic pollutants in surface and waste waters are a common environmental problem. It is important to selectively detect these toxic substances as either single substances or substance classes in the presence of other compounds. One example of such a widely used substance in sea water is the anticorrosive agent 1H-benzotriazole. Here we present the generation and experimental verification of a ligand molecule for 1H-benzotriazole. First, possible receptor structures were designed in form of chemical complementary structures by molecular modeling and simulation (MD) with a new model followed by chemical synthesis and screening analysis. The most promising experimental results were obtained with the receptor LC19 that showed a significant binding capacity for 1H-benzotriazole. Further investigations lead to the assumption that this receptor may be applied to generate a chemical sensitive layer for sensor-based contaminant detection of 1H-benzotriazole in sea water.