N-[2-Methyl-5-(1H-tetrazol-1-yl)phenyl]acetamide | C10H11N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AZ12
FormulaC10H11N5O
IUPAC InChI Key
IIMBATGGJJDMIA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11N5O/c1-7-3-4-9(15-6-11-13-14-15)5-10(7)12-8(2)16/h3-6H,1-2H3,(H,12,16)
IUPAC Name
N-[2-methyl-5-(tetrazol-1-yl)phenyl]acetamide
Common NameN-[2-Methyl-5-(1H-tetrazol-1-yl)phenyl]acetamide
Canonical SMILES (Daylight)
CC(=O)Nc1cc(ccc1C)n1cnnn1
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID119750
ChemSpider ID748089
ChEMBL ID 1540924
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time4:23:33 (hh:mm:ss)

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