5-(Benzyloxy)[1,2,4]triazolo[4,3-a]quinoline | C17H13N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JHID
FormulaC17H13N3O
IUPAC InChI Key
BKUMSRDWJGEBCY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13N3O/c1-2-6-13(7-3-1)11-21-16-10-17-19-18-12-20(17)15-9-5-4-8-14(15)16/h1-10,12H,11H2
IUPAC Name
Common Name5-(Benzyloxy)[1,2,4]triazolo[4,3-a]quinoline
Canonical SMILES (Daylight)
c1ccc(cc1)COc1cc2nncn2c2c1cccc2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274377
ChemSpider ID23337632
ChEMBL ID 442822
Visibility Public
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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 Time1 day, 8:02:14 (hh:mm:ss)

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