3-(4-Bromophenyl)-N-phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-amine | C17H12BrN5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0SZ8
FormulaC17H12BrN5
IUPAC InChI Key
QZDKHKKCNJUAPJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12BrN5/c18-13-8-6-12(7-9-13)17-21-20-16-11-10-15(22-23(16)17)19-14-4-2-1-3-5-14/h1-11H,(H,19,22)
IUPAC Name
3-(4-bromophenyl)-N-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-6-amine
Common Name3-(4-Bromophenyl)-N-phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Canonical SMILES (Daylight)
Brc1ccc(cc1)c1nnc2n1nc(cc2)Nc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326227
ChemSpider ID1119843
ChEMBL ID 1490840
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 5:28:19 (hh:mm:ss)

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