5-Ethyl-4-(((2-hydroxy-1-naphthyl)methylene)amino)-2,4-dihydro-3H-1,2,4-triazol-3-one | C15H14N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HJU1
FormulaC15H14N4O2
IUPAC InChI Key
XUKUKFOUKQSITG-CXUHLZMHSA-N
IUPAC InChI
InChI=1S/C15H14N4O2/c1-2-14-17-18-15(21)19(14)16-9-12-11-6-4-3-5-10(11)7-8-13(12)20/h3-9,20H,2H2,1H3,(H,18,21)/b16-9+
IUPAC Name
Common Name5-Ethyl-4-(((2-hydroxy-1-naphthyl)methylene)amino)-2,4-dihydro-3H-1,2,4-triazol-3-one
Canonical SMILES (Daylight)
CCc1n[nH]c(=O)n1/N=C/c1c(O)ccc2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335270
ChemSpider ID20127643
ChEMBL ID 1968678
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 14:53:08 (hh:mm:ss)

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