C16H22BrN5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3SJL
FormulaC16H22BrN5OS
IUPAC InChI Key
OJNAFOMCXZKUDX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H22BrN5OS/c1-11-20-21-15(24-10-14(23)19-16(2,3)4)22(11)18-9-12-6-5-7-13(17)8-12/h5-8,18H,9-10H2,1-4H3,(H,19,23)
IUPAC Name
2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
Common Name
Canonical SMILES (Daylight)
O=C(NC(C)(C)C)CSc1nnc(n1NCc1cccc(c1)Br)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937085
ChEMBL ID 1549822
Visibility Public
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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 Time1:34:22 (hh:mm:ss)

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