Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

New 1,2,3-Triazole-Containing Hybrids as Antitumor Candidates: Design, Click Reaction Synthesis, DFT Calculations, and Molecular Docking Study

(2021) Islam H. El Azab et al.   MOLECULES

Design, Synthesis and Evaluation of a Series of 1,5‐Diaryl‐1,2,3‐triazole‐4‐carbohydrazones as Inhibitors of the YAP‐TAZ/TEAD Complex

(2021) Floriane Gibault et al.   ChemMedChem

Nonsteroidal anti‐inflammatory drugs based new 1,2,3‐triazole derivatives: Their design, one‐pot synthesis and in vitro evaluation

(2021) Naveen Kuntala et al.   JOURNAL OF HETEROCYCLIC CHEMISTRY

1,2,3-triazole derivative: Synthesis, characterization, DFT, molecular docking study and antibacterial-antileishmanial activities

(2021) Fatih Çelik et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Non covalent interactions analysis and spectroscopic characterization combined with molecular docking study of N′-(4-Methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide

(2021) Abir Sagaama et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Synthesis, X-ray structure, vibrational spectroscopy, DFT, biological evaluation and molecular docking studies of (E)-N'-(4-(dimethylamino)benzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide

(2020) Khalid Karrouchi et al.   JOURNAL OF MOLECULAR STRUCTURE

DFT, molecular docking and experimental FT-IR, laser-Raman, NMR and UV investigations on a potential anticancer agent containing triazole ring system

(2020) Yusuf Sert et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, experimental, theoretical study and molecular docking of 1-ethylpiperazine-1,4-diium bis(nitrate)

(2020) Sofian Gatfaoui et al.   SOLID STATE SCIENCES

Recent Advances in the Development of 1,2,3-Triazole-Containing Deriva-tives as Potential Antifungal Agents Inhibitors of Lanosterol 14α-Demethyl-ase

(2020) Michelyne Haroun et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Metal-Free Cascade [4 + 1] Cyclization Access to 4-Aryl-NH-1,2,3-triazoles from N-Tosylhydrazones and Sodium Azide

(2019) Wen-Ming Shu et al.   JOURNAL OF ORGANIC CHEMISTRY

Synthesis, Characterization and Biological Activities of New Symmetric Bis-1,2,3-Triazoles with Click Chemistry

(2018) Fatih Celik et al.   Medicinal Chemistry

A Short Review on Synthetic Advances toward the Synthesis of Rufinamide, an Antiepileptic Drug

(2018) R. D. Padmaja et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Inhibition of store-operated channels by carboxyamidotriazole sensitizes ovarian carcinoma cells to anti-BclxL strategies through Mcl-1 down-regulation

(2018) Marie-Laure Bonnefond et al.   Oncotarget

Synthesis, Vibrational Spectra, and DFT Simulations of 3-bromo-2-methyl-5-(4-nitrophenyl)thiophene

(2017) A. A. Balakit et al.   Journal of Applied Spectroscopy

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Synthesis and Biological Evaluation of 1,2,3-triazole tethered Pyrazoline and Chalcone Derivatives

(2016) Syed Mohammed Ali Hussaini et al.   Chemical Biology & Drug Design

Studies on the synthesis, spectroscopic analysis and DFT calculations on (E)-4,6-dichloro-2-[(2-chlorophenylimino)methyl]-3methoxyphenol as a novel Schiff's base

(2016) Arzu Özek Yıldırım et al.   JOURNAL OF MOLECULAR STRUCTURE

Discovery of Novel Orally Active Tetrahydro-Naphthyl-N-Acylhydrazones with In Vivo Anti-TNF-α Effect and Remarkable Anti-Inflammatory Properties

(2016) Natália M. Cordeiro et al.   PLoS One

Thiol–thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV–vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule

(2016) Halil Gökce et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one

(2016) Yusuf Sert et al.   Journal of Spectroscopy

Direct Synthesis of N-Unsubstituted 4-Aryl-1,2,3-triazoles Mediated by Amberlyst-15

(2015) Zu-Li Wang et al.   SYNTHESIS-STUTTGART

Crystal structure refinement withSHELXL

(2015) George M. Sheldrick   Acta Crystallographica Section C-Structural Chemistry

Prediction of the Biological Activity Spectra of Organic Compounds Using the Pass Online Web Resource

(2014) D. A. Filimonov et al.   Chemistry of Heterocyclic Compounds

Experimental (FT-IR, NMR and UV) and theoretical (M06-2X and DFT) investigation, and frequency estimation analyses on (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile

(2014) Yusuf Sert et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Regioselective N/C-Heterocyclization of Allenylindium Bromide Across Aryl Azides: One-Pot Synthesis of 5-Methyl-1,2,3-triazoles

(2014) Abid Banday et al.   SYNLETT

Synthesis, spectroscopic (FT-IR/NMR) characterization, X-ray structure and DFT studies on (E)-2-(1-phenylethylidene) hydrazinecarboximidamide nitrate hemimethanol

(2013) Namık Özdemir et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

(2013) Michał H. Jamróz   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Design, synthesis and antimicrobial activities of 1,2,3-triazole derivatives

(2012) Xu Zhao et al.   CHINESE CHEMICAL LETTERS

WinGXandORTEP for Windows: an update

(2012) Louis J. Farrugia   JOURNAL OF APPLIED CRYSTALLOGRAPHY

N′-(2-methoxy-benzylidene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic hydrazide: X-ray structure, spectroscopic characterization and DFT studies

(2012) Ersin İnkaya et al.   JOURNAL OF MOLECULAR STRUCTURE

Crystal Structures of Human HMG-CoA Synthase Isoforms Provide Insights into Inherited Ketogenesis Disorders and Inhibitor Design

(2010) Naeem Shafqat et al.   JOURNAL OF MOLECULAR BIOLOGY

Structure validation in chemical crystallography

(2009) Anthony L. Spek   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Synthesis of 1-(d-glucopyranosyl)-1,2,3-triazoles and their evaluation as glycogen phosphorylase inhibitors

(2009) Éva Bokor et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Application of Huisgen (3+2) cycloaddition reaction: Synthesis of 1-(2,3-dihydrobenzofuran-2-yl-methyl [1,2,3]-triazoles and their antitubercular evaluations

(2009) Rama P. Tripathi et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Theoretical infrared line shapes of H-bonds within the strong anharmonic coupling theory and Fermi resonances effects

(2009) Noureddine Issaoui et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hirshfeld surface analysis

(2008) Mark A. Spackman et al.   CRYSTENGCOMM

Molecular structure and vibrational spectra of 3-chloro-4-fluoro benzonitrile by ab initio HF and density functional method

(2008) N. Sundaraganesan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY