N-(1H-Benzotriazol-1-ylmethyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine | C13H9F3N8 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FXCP
FormulaC13H9F3N8
IUPAC InChI Key
UGTWCHZZXZJXIF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H9F3N8/c14-13(15,16)12-20-19-11-6-5-10(21-24(11)12)17-7-23-9-4-2-1-3-8(9)18-22-23/h1-6H,7H2,(H,17,21)
IUPAC Name
N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-amine
Common NameN-(1H-Benzotriazol-1-ylmethyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Canonical SMILES (Daylight)
FC(c1nnc2n1nc(NCN1N=[N]=[C]3=CC=CC=C13)cc2)(F)F
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248007
ChemSpider ID599419
ChEMBL ID 1573297
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) >500 500 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 Time2 days, 15:17:15 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation