2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole

C18H15F3N6S — CID 46682303

IUPAC2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1nnc2ccc(N3CCC(c4nc5ccccc5s4)CC3)nn12
InChIInChI=1S/C18H15F3N6S/c19-18(20,21)17-24-23-14-5-6-15(25-27(14)17)26-9-7-11(8-10-26)16-22-12-3-1-2-4-13(12)28-16/h1-6,11H,7-10H2
InChIKeyCRYVWHGSMILOLB-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.14
Rot. Bonds2

About 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole

2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole (PubChem CID 46682303) has the molecular formula C18H15F3N6S and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole
PubChem CID46682303
Molecular FormulaC18H15F3N6S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC Name2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1nnc2ccc(N3CCC(c4nc5ccccc5s4)CC3)nn12
InChIInChI=1S/C18H15F3N6S/c19-18(20,21)17-24-23-14-5-6-15(25-27(14)17)26-9-7-11(8-10-26)16-22-12-3-1-2-4-13(12)28-16/h1-6,11H,7-10H2
InChIKeyCRYVWHGSMILOLB-UHFFFAOYSA-N
XLogP4.14
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 34259968
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46677417
6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133291892
4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]aniline
CID 59149814
6-(4-pyridin-3-ylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149830
6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67341355
5-phenyl-3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,2,4-oxadiazole
CID 59149754
6-(4-ethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149727
6-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-phenylpyridazine-3-carboxamide
CID 133313359
N-[(1R)-1-phenylethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42153408
N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 31519600
6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133458702

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole (CID 46682303) is 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole is FC(F)(F)c1nnc2ccc(N3CCC(c4nc5ccccc5s4)CC3)nn12.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is CRYVWHGSMILOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6S/c19-18(20,21)17-24-23-14-5-6-15(25-27(14)17)26-9-7-11(8-10-26)16-22-12-3-1-2-4-13(12)28-16/h1-6,11H,7-10H2.
What are the key properties of 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole?
2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 404.42 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 46682303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).