2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C18H19F3N6S — CID 139009436

IUPAC2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESFC(F)(F)c1nnc2ccc(N3CCCC(c4nc5c(s4)CCCC5)C3)nn12
InChIInChI=1S/C18H19F3N6S/c19-18(20,21)17-24-23-14-7-8-15(25-27(14)17)26-9-3-4-11(10-26)16-22-12-5-1-2-6-13(12)28-16/h7-8,11H,1-6,9-10H2
InChIKeyHNWLKVSSPDKRDK-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.86
Rot. Bonds2

About 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 139009436) has the molecular formula C18H19F3N6S and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID139009436
Molecular FormulaC18H19F3N6S
Molecular Weight408.45 g/mol
Exact Mass408.13
IUPAC Name2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESFC(F)(F)c1nnc2ccc(N3CCCC(c4nc5c(s4)CCCC5)C3)nn12
InChIInChI=1S/C18H19F3N6S/c19-18(20,21)17-24-23-14-7-8-15(25-27(14)17)26-9-3-4-11(10-26)16-22-12-5-1-2-6-13(12)28-16/h7-8,11H,1-6,9-10H2
InChIKeyHNWLKVSSPDKRDK-UHFFFAOYSA-N
XLogP3.86
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 139009436) is 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is FC(F)(F)c1nnc2ccc(N3CCCC(c4nc5c(s4)CCCC5)C3)nn12.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is HNWLKVSSPDKRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6S/c19-18(20,21)17-24-23-14-7-8-15(25-27(14)17)26-9-3-4-11(10-26)16-22-12-5-1-2-6-13(12)28-16/h7-8,11H,1-6,9-10H2.
What are the key properties of 2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 408.45 g/mol, XLogP of 3.86, 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-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 139009436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).