Methyl3-[5-(4-ethylphenyl)-2H-tetrazol-2-yl]propanoate | C13H16N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7WD9
FormulaC13H16N4O2
IUPAC InChI Key
DIMRTLGXYUNDRJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17N4O2/c1-3-10-4-6-11(7-5-10)13-14-16-17(15-13)9-8-12(18)19-2/h4-7,16H,3,8-9H2,1-2H3
IUPAC Name
Common NameMethyl3-[5-(4-ethylphenyl)-2H-tetrazol-2-yl]propanoate
Canonical SMILES (Daylight)
COC(=O)CCN1NN=[C](=N1)c1ccc(CC)cc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328731
ChemSpider ID562276
ChEMBL ID 1568892
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:48:55 (hh:mm:ss)

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