C17H21N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)82NU
FormulaC17H21N5O
IUPAC InChI Key
VGZNGFWMGAZTRU-XFHLAZCHSA-N
IUPAC InChI
InChI=1S/C17H21N5O/c1-13(2)16-6-4-15(5-7-16)8-14(3)9-19-21-17(23)10-22-12-18-11-20-22/h4-9,11-13H,10H2,1-3H3,(H,21,23)/b14-8-,19-9-
IUPAC Name
N-[[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(1,2,4-triazol-1-yl)acetamide
Common Name
Canonical SMILES (Daylight)
CC(c1ccc(cc1)/C=C(\C=N/NC(=O)CN1N=[CH]=[N]=C1)/C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824612
ChEMBL ID 3213420
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 Time2:08:48 (hh:mm:ss)

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