N-Cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine | C18H18F3N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VX2
FormulaC18H18F3N5
IUPAC InChI Key
XYYDXQCAYXOGQT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)
IUPAC Name
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-amine
Common NameN-Cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
Canonical SMILES (Daylight)
FC(c1cccc(c1)c1nnc2n1nc(cc2)NC1CCCCC1)(F)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID14075
ChemSpider ID8536657
ChEMBL ID 494360
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
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 Time3 days, 6:52:07 (hh:mm:ss)

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