C18H15Cl2N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U8OW
FormulaC18H15Cl2N5OS
IUPAC InChI Key
DKYXXCBKKAOGBM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H15Cl2N5OS/c1-2-10-25-17(12-5-7-13(19)8-6-12)23-24-18(25)27-11-15(26)22-14-4-3-9-21-16(14)20/h2-9H,1,10-11H2,(H,22,26)
IUPAC Name
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloropyridin-3-yl)acetamide
Common Name
Canonical SMILES (Daylight)
C=CCn1c(SCC(=O)NC2=CC=[CH]=[N]=C2Cl)nnc1c1ccc(cc1)Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572435
ChEMBL ID 1306259
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:53:41 (hh:mm:ss)

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