N-{4-[5-Bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl-4-methyl-1,2,3-thiadiazole-5-carboxamide | C14H9BrF3N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)36GZ
FormulaC14H9BrF3N5OS
IUPAC InChI Key
XRBHHINPTBVAMB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11BrF3N5OS/c1-7-12(25-22-20-7)13(24)19-8-2-4-9(5-3-8)23-11(15)6-10(21-23)14(16,17)18/h2-6,12,22H,1H3,(H,19,24)
IUPAC Name
Common NameN-{4-[5-Bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl-4-methyl-1,2,3-thiadiazole-5-carboxamide
Canonical SMILES (Daylight)
Brc1cc(nn1c1ccc(cc1)NC(=O)C1=[C](=[N]=NS1)C)C(F)(F)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275305
ChemSpider ID24702711
ChEMBL ID 485208
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
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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 Time1 day, 20:01:16 (hh:mm:ss)

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