Abstract The non-covalent functionalisation of graphene is the method of choice for modulating the electronic and chemical properties of graphene materials without markedly disturbing the electron density in the final structures. In this respect, different aromatic and amphiphilic molecules have been reported, and their interactions with graphene materials have been studied in order to design catalysts, sensors or other electronic devices. The interactions between a set of iminotriazine derivatives and graphene have been studied using state of the art first principle calculations, which were corroborated with experimental data. An effective non-covalent interaction of the systems has been demonstrated and, although the variation of the electronic properties of the starting graphene is minimal, the electronic properties of some iminotriazines changed significantly.