Ethyl[(1-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetate | C14H14N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)14NE
FormulaC14H14N4O2S
IUPAC InChI Key
LOYREQKOMVDCKV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N4O2S/c1-3-20-12(19)8-21-14-13-17-16-9(2)18(13)11-7-5-4-6-10(11)15-14/h4-7,11H,3,8H2,1-2H3
IUPAC Name
Common NameEthyl[(1-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetate
Canonical SMILES (Daylight)
CCOC(=O)CSC1=[N]=C2[C@H](n3c1nnc3C)C=CC=C2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323444
ChemSpider ID13121061
ChEMBL ID 1410062
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:22:37 (hh:mm:ss)

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