5-(1H-Pyrazol-3-yl)-1H-tetrazole | C4H4N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RPCW
FormulaC4H4N6
IUPAC InChI Key
ZKKOBFZVLCTUJW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H4N6/c1-2-5-6-3(1)4-7-9-10-8-4/h1-2H,(H,5,6)(H,7,8,9,10)
IUPAC Name
Common Name5-(1H-Pyrazol-3-yl)-1H-tetrazole
Canonical SMILES (Daylight)
c1[nH]nc(c1)c1nnn[nH]1
Number of atoms14
Net Charge0
Forcefieldmultiple
Molecule ID41027
ChemSpider ID15663288
ChEMBL ID 393063
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 Time16 days, 3:11:31 (hh:mm:ss)

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