5-Methyl[1,2,4]triazolo[4,3-a]quinoxaline-1,4(2H,5H)-dione | C10H8N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EM1X
FormulaC10H8N4O2
IUPAC InChI Key
ZUVSEHTWVYMKNE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H8N4O2/c1-13-6-4-2-3-5-7(6)14-8(9(13)15)11-12-10(14)16/h2-5H,1H3,(H,12,16)
IUPAC Name
Common Name5-Methyl[1,2,4]triazolo[4,3-a]quinoxaline-1,4(2H,5H)-dione
Canonical SMILES (Daylight)
O=c1c2nnc(n2c2c(n1C)cccc2)O
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID65763
ChemSpider ID117786
ChEMBL ID 121697
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time8 days, 7:10:18 (hh:mm:ss)

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