C17H19N5OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UOU4
FormulaC17H19N5OS2
IUPAC InChI Key
RNSRPTRIDWYNKV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N5OS2/c1-3-22-14(9-13-7-5-4-6-8-13)20-21-17(22)25-11-15(23)19-16-18-12(2)10-24-16/h4-8,10H,3,9,11H2,1-2H3,(H,19,23)
IUPAC Name
2-[[4-ethyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
Common Name
Canonical SMILES (Daylight)
CCn1c(SCC(=O)NC2=[N]=[C](=CS2)C)nnc1Cc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805211
ChEMBL ID 1595072
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:56:42 (hh:mm:ss)

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