6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C11H13N5O — CID 75379462

IUPAC6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(N3CC4CCC3C4)nn12
InChIInChI=1S/C11H13N5O/c17-11-13-12-9-3-4-10(14-16(9)11)15-6-7-1-2-8(15)5-7/h3-4,7-8H,1-2,5-6H2,(H,13,17)
InChIKeyFNXPFIXEKTZQGE-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.41
Rot. Bonds1

About 6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 75379462) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID75379462
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(N3CC4CCC3C4)nn12
InChIInChI=1S/C11H13N5O/c17-11-13-12-9-3-4-10(14-16(9)11)15-6-7-1-2-8(15)5-7/h3-4,7-8H,1-2,5-6H2,(H,13,17)
InChIKeyFNXPFIXEKTZQGE-UHFFFAOYSA-N
XLogP0.41
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 75379462) is 6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(N3CC4CCC3C4)nn12.
What is the InChIKey of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is FNXPFIXEKTZQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c17-11-13-12-9-3-4-10(14-16(9)11)15-6-7-1-2-8(15)5-7/h3-4,7-8H,1-2,5-6H2,(H,13,17).
What are the key properties of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 231.26 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-azabicyclo[2.2.1]heptan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 75379462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).