6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C11H5F3N8S — CID 51322662

IUPAC6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(Sc3nc4ncccn4n3)nn12
InChIInChI=1S/C11H5F3N8S/c12-11(13,14)8-18-17-6-2-3-7(19-22(6)8)23-10-16-9-15-4-1-5-21(9)20-10/h1-5H
InChIKeyNLDXRLARAAXSBB-UHFFFAOYSA-N
MW338.28 g/mol
LogP1.73
Rot. Bonds2

About 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 51322662) has the molecular formula C11H5F3N8S and a molecular weight of 338.28 g/mol. Its IUPAC name is 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID51322662
Molecular FormulaC11H5F3N8S
Molecular Weight338.28 g/mol
Exact Mass338.03
IUPAC Name6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(Sc3nc4ncccn4n3)nn12
InChIInChI=1S/C11H5F3N8S/c12-11(13,14)8-18-17-6-2-3-7(19-22(6)8)23-10-16-9-15-4-1-5-21(9)20-10/h1-5H
InChIKeyNLDXRLARAAXSBB-UHFFFAOYSA-N
XLogP1.73
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 51322662) is 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(Sc3nc4ncccn4n3)nn12.
What is the InChIKey of 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is NLDXRLARAAXSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N8S/c12-11(13,14)8-18-17-6-2-3-7(19-22(6)8)23-10-16-9-15-4-1-5-21(9)20-10/h1-5H.
What are the key properties of 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 338.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 51322662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).