2H-Tetrazole,5-cyclopropyl-2-(3-iodo-2-propynyl)- | C7H7IN4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0WPU
FormulaC7H7IN4
IUPAC InChI Key
IQRFBPWDRDPTHV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H8IN4/c8-4-1-5-12-10-7(9-11-12)6-2-3-6/h6,11H,2-3,5H2
IUPAC Name
5-cyclopropyl-2-(3-iodoprop-2-ynyl)tetrazole
Common Name2H-Tetrazole,5-cyclopropyl-2-(3-iodo-2-propynyl)-
Canonical SMILES (Daylight)
IC#CCN1N=[N]=[C](=N1)C1CC1
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID46502
ChemSpider ID435265
ChEMBL ID 152175
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time15 days, 8:41:12 (hh:mm:ss)

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