4-Methyl-1-(2-thienyl)[1,2,4]triazolo[4,3-a]quinoxaline | C14H10N4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6AWD
FormulaC14H10N4S
IUPAC InChI Key
FJLYWXJMGFFKIB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11N4S/c1-9-13-16-17-14(12-7-4-8-19-12)18(13)11-6-3-2-5-10(11)15-9/h2-8,11H,1H3
IUPAC Name
Common Name4-Methyl-1-(2-thienyl)[1,2,4]triazolo[4,3-a]quinoxaline
Canonical SMILES (Daylight)
CC1=[N]=[C]2=CC=CC=C2n2c1nnc2c1cccs1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151305
ChemSpider ID28484393
ChEMBL ID 1915971
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 Time19:04:11 (hh:mm:ss)

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