2-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide | C11H15N5OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WSAW
FormulaC11H15N5OS
IUPAC InChI Key
AQZMZPWMKVYCMS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15N5OS/c1-7-5-8(2)16-10(12-7)13-11(14-16)18-6-9(17)15(3)4/h5H,6H2,1-4H3
IUPAC Name
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
Common Name2-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
Canonical SMILES (Daylight)
O=C(N(C)C)CS[C]1=[N]=[C]2=[N]=C(C=C(N2N=1)C)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248029
ChemSpider ID1912574
ChEMBL ID 1574101
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) 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) >500 500 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, 14:03:46 (hh:mm:ss)

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