1-Allyl-5-(3,5-dichlorophenyl)-1H-tetrazole | C10H8Cl2N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JWC5
FormulaC10H8Cl2N4
IUPAC InChI Key
YSGYKHZMNLGKDU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H8Cl2N4/c1-2-3-16-10(13-14-15-16)7-4-8(11)6-9(12)5-7/h2,4-6H,1,3H2
IUPAC Name
5-(3,5-dichlorophenyl)-1-prop-2-enyltetrazole
Common Name1-Allyl-5-(3,5-dichlorophenyl)-1H-tetrazole
Canonical SMILES (Daylight)
C=CCn1nnnc1c1cc(Cl)cc(c1)Cl
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID68953
ChemSpider ID1230532
ChEMBL ID 1585082
Visibility Public
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1H NMR Spectrum

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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 Time10 days, 13:49:04 (hh:mm:ss)

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