Ethyl 5-Formyl-1-(pyridin-3-yl)-1<i>H-</i>1,2,3-triazole-4-carboxylate: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculation

Abstract

For the first time, 5-formyl-1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylate was synthesized via a two-step scheme. The molecular structure of the compound was determined by a single-crystal X-ray diffraction analysis. The Hirshfeld surface analysis was used to study various intermolecular interactions. The crystalline structure is marked by the presence of three types of π-interactions (n→π*, lp···π, and π···π) between the -C(H)=O group and triazole rings. The compound is a versatile polyfunctional building block for construction of annulated 1,2,3-triazoles.

Keywords

• 5-formyl-1-(pyridin-3-yl)-1<i>H-</i>1,2,3-triazole-4-carboxylate
• 1,2,3-triazoles
• ortho-formyl acid
• crystal structure
• hydrogen bond
• intermolecular interaction