2-[(4-Amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide | C10H13N7O2S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4WR4
FormulaC10H13N7O2S3
IUPAC InChI Key
YHKSWFYTEZFUTH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13N7O2S3/c1-3-20-10-16-14-8(22-10)12-6(18)4-21-9-15-13-5(2)7(19)17(9)11/h3-4,11H2,1-2H3,(H,12,14,18)
IUPAC Name
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
Common Name2-[(4-Amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
Canonical SMILES (Daylight)
CCSc1nnc(s1)NC(=O)CSc1nnc(c(=O)n1N)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323727
ChemSpider ID17315955
ChEMBL ID 1417153
Visibility Public
Molecule Tags

Format

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) 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 Time1 day, 5:54:17 (hh:mm:ss)

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