3-[4-(tert-butyl)phenyl]-1,2,4-oxadiazole-5-carbohydrazide | C13H16N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6UYM
FormulaC13H16N4O2
IUPAC InChI Key
VCNKWJYUMPASMU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16N4O2/c1-13(2,3)9-6-4-8(5-7-9)10-15-12(19-17-10)11(18)16-14/h4-7H,14H2,1-3H3,(H,16,18)
IUPAC Name
3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide
Common Name3-[4-(tert-butyl)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
Canonical SMILES (Daylight)
NNC(=O)C1=[N]=[C](=NO1)c1ccc(cc1)C(C)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320339
ChemSpider ID2024704
ChEMBL ID 1306063
Visibility Public
Molecule Tags

Force Field Parameters

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 Time8:44:38 (hh:mm:ss)

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