N-{[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methylaniline | C16H15N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HDDZ
FormulaC16H15N3O
IUPAC InChI Key
QOWUYWTUAFEZNP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15N3O/c1-12-7-9-13(10-8-12)16-18-15(20-19-16)11-17-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3
IUPAC Name
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
Common NameN-{[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methylaniline
Canonical SMILES (Daylight)
Cc1ccc(cc1)[C]1=NOC(=[N]=1)CNc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323613
ChemSpider ID657930
ChEMBL ID 1413937
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time1 day, 8:28:08 (hh:mm:ss)

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