35 卷 1 期 结 构 化 学 ˄JIEGOU HUAXUE˅ Vol. 35, No. 1 2016. 1 Chinese J. Struct. Chem. 55─60 One-pot Synthesis, Characterization and Crystal Structure Determination of Novel 1,4,5-Trisubstituted 1,2,3-Triazole with Two Conformational Isomers: 1-Benzyl-5-((4- methoxyphenyl)ethynyl)-4-phenyl-1H-1,2,3-triazole ķ AHMED Muhammad Naeem a YASIN Khawaja Ansar a KHAN Bilal Ahmad a RIAZ Muhammad a SADIQ-UR-REHMAN a MUN Lo Kung b NASEER Mohammad Moazzam c ARSHAD Ifzan c IRSHAD Muhammad d a (Department of Chemistry, The University of Azad Jammu and Kashmir, Muzaffarabad 13100, Pakistan) b (Department of Chemistry, University of Malaya, Kuala Lumpur 50603, Malaysia ) c (Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan) d (Department of Chemistry, University of Poonch Rawalakot Azad Kashmir) ABSTRACT The title compound 1-benzyl-5-((4-methoxyphenyl)ethynyl)-4-phenyl-1H-1,2,3- triazole (C 24 H 19 N 3 O) was designed and synthesized using one-pot strategy and structural characterization was done by single-crystal X-ray diffraction, NMR, IR and MS. This compound was crystallized out from an ethanolic solution in triclinic system, space group P 1 with a = 9.9038(9), b = 10.2928(9), c = 18.8715(19) Å, α = 103.541(6), ȕ = 90.507(7), Ȗ = 97.157(7)°, V = 1854.2(3) Å 3 , Z = 4, crystal size (mm) = 0.25 × 0.1 × 0.1 and R int = 0.068. Its asymmetric unit contains two independent molecules. The crystal structure of the title compound is stabilized by intramolecular interactions of types C–H···N and C–H···O. Additionally, X-ray analysis reveals obvious C–H···π, π-π stacking interactions between two adjacent aromatic ring planes. Keywords: click chemistry, trisubstituted triazole, alkyne, crystal structure, C–H···π interactions; DOI: 10.14102/j.cnki.0254-5861.2011-0831 1 INTRODUCTION Synthesis of 1,2,3-triazoles is of enormous inte- rest due to their applications in both material and pharmaceutical chemical industry [1, 2] . 1,2,3-Triazole ring is an unnatural and designed scaffold which has been extremely useful in drug discovery especially due to their anti-HIV activity [3] , antimi-crobial activity against Gram-positive bacteria [4] and selective ȕ 3 adrenergic receptor agonist [5] . Cu(I) catalyzed azide-alkyne 1,3-dipolar cycload- dition has been the main strategy for the synthesis of 1,2,3-triazolic compounds and major methodology improvements in this approach have been achieved by sharpless [6] and Medal [7] in 2002, using copper salt which enhanced both yield and regioselectivities, with broader flexibilities in reaction conditions for example microwave heating, ultrasound processing, and continuous flow processing [8] . In continuation of our research focus on click chemistry, we designed newer 1,2,3- triazoles analogues especially, with substituents at positions 4 and 5 on the triazole nucleus. Herein we report the synthesis and mole-cular structures of two conformers of 1-benzyl-5-((4- Received 25 May 2015; accepted 16 November 2015 (CCDC 983905)