5-Amino-1-methyl-1H-imidazole-4-carbonitrile | C5H6N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H0UB
FormulaC5H6N4
IUPAC InChI Key
XBWRGHIQROHISX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H7N4/c1-9-3-8-4(2-6)5(9)7/h3,5H,7H2,1H3
IUPAC Name
5-amino-1-methylimidazole-4-carbonitrile
Common Name5-Amino-1-methyl-1H-imidazole-4-carbonitrile
Canonical SMILES (Daylight)
CN1C=[N]=[C](=C1N)C#N
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID42163
ChemSpider ID9226797
ChEMBL ID 3289704
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 Time16 days, 16:13:52 (hh:mm:ss)

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