C12H12N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PENE
FormulaC12H12N4O2
IUPAC InChI Key
SNTJQKIOSABEJY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13N4O2/c1-3-6-18-12(17)10-4-5-11(13-7-10)16-8-14-9(2)15-16/h3-5,7-8,10H,1,6H2,2H3
IUPAC Name
prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate
Common Name
Canonical SMILES (Daylight)
C=CCOC(=O)C1=CC=[C](=[N]=C1)N1C=[N]=[C](=N1)C
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID166132
ChEMBL ID 1481107
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:41:01 (hh:mm:ss)

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