C19H13F3N6OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)84D4
FormulaC19H13F3N6OS
IUPAC InChI Key
QPBIFQBCOGWBTB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H13F3N6OS/c20-19(21,22)13-5-1-2-6-14(13)24-16(29)11-30-17-8-7-15-25-26-18(28(15)27-17)12-4-3-9-23-10-12/h1-10H,11H2,(H,24,29)
IUPAC Name
2-[(3-pyridin-3-yl-[1,2,4]triazolo[3,4-f]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccccc1C(F)(F)F)CSc1ccc2n(n1)c(nn2)C1=CC=[CH]=[N]=C1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1739956
ChEMBL ID 1904693
Visibility Public
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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 Time3:05:46 (hh:mm:ss)

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