1-Methyl-6-propylimidazo[1,5-d][1,2,4]triazine-4(3H)-thione | C9H12N4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KQ0S
FormulaC9H12N4S
IUPAC InChI Key
QWKNVZNVRFODIX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H13N4S/c1-3-4-8-10-5-7-6(2)11-12-9(14)13(7)8/h5,7H,3-4H2,1-2H3,(H,12,14)
IUPAC Name
Common Name1-Methyl-6-propylimidazo[1,5-d][1,2,4]triazine-4(3H)-thione
Canonical SMILES (Daylight)
CCCC1=[N]=[CH]=c2n1c(S)nnc2C
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID102416
ChemSpider ID23142361
ChEMBL ID 47923
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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:

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

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:29:48 (hh:mm:ss)

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