6,8-Dimethyl[1,2,4]triazolo[4,3-b]pyridazine | C7H8N4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HCJX
FormulaC7H8N4
IUPAC InChI Key
ONNPSHRCILKBMB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H8N4/c1-5-3-6(2)10-11-4-8-9-7(5)11/h3-4H,1-2H3
IUPAC Name
6,8-dimethyl-[1,2,4]triazolo[3,4-f]pyridazine
Common Name6,8-Dimethyl[1,2,4]triazolo[4,3-b]pyridazine
Canonical SMILES (Daylight)
Cc1cc(C)c2n(n1)cnn2
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID47212
ChemSpider ID595588
ChEMBL ID 1483821
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time3:56:59 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use