Ethyl{[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanylacetate | C12H14N4O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BSME
FormulaC12H14N4O2S
IUPAC InChI Key
LPTANOSEVJLPME-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15N4O2S/c1-3-18-10(17)8-19-12-15-14-11(16(12)2)9-5-4-6-13-7-9/h4-7,9H,3,8H2,1-2H3
IUPAC Name
ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
Common NameEthyl{[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanylacetate
Canonical SMILES (Daylight)
CCOC(=O)CSc1nnc(n1C)C1=CC=[CH]=[N]=C1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248094
ChemSpider ID756134
ChEMBL ID 1575858
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 9:00:50 (hh:mm:ss)

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