4-[(1E)-3-Ethyl-3-methyl-1-triazen-1-yl]benzamide | C10H14N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CHPE
FormulaC10H14N4O
IUPAC InChI Key
LAGWWVMMXFNTLD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H16N4O/c1-3-14(2)13-12-9-6-4-8(5-7-9)10(11)15/h4-7,12-13H,3H2,1-2H3,(H2,11,15)
IUPAC Name
4-(ethyl-methylamino)diazenylbenzamide
Common Name4-[(1E)-3-Ethyl-3-methyl-1-triazen-1-yl]benzamide
Canonical SMILES (Daylight)
CCN(/N=N/c1ccc(cc1)C(=O)N)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID142760
ChemSpider ID284948
ChEMBL ID 352597
Visibility Public
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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 days, 1:26:43 (hh:mm:ss)

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