2-(4-Methylphenyl)-1,2-dihydro[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one | C16H14N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UT9Y
FormulaC16H14N4O
IUPAC InChI Key
AKZYSDGJLBSGHC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N4O/c1-11-6-8-12(9-7-11)20-10-19-14-5-3-2-4-13(14)17-16(21)15(19)18-20/h2-9H,10H2,1H3,(H,17,21)
IUPAC Name
Common Name2-(4-Methylphenyl)-1,2-dihydro[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
Canonical SMILES (Daylight)
O=c1[nH]c2ccccc2n2c1=NN(c1ccc(C)cc1)C2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303921
ChemSpider ID8954275
ChEMBL ID 16539
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 14:08:47 (hh:mm:ss)

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