6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C13H20N6O — CID 66281437

IUPAC6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCNC(C)C1CCN(c2ccc3n[nH]c(=O)n3n2)CC1
InChIInChI=1S/C13H20N6O/c1-9(14-2)10-5-7-18(8-6-10)12-4-3-11-15-16-13(20)19(11)17-12/h3-4,9-10,14H,5-8H2,1-2H3,(H,16,20)
InChIKeySVSBOTQWUAJIBU-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.24
Rot. Bonds3

About 6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66281437) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66281437
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCNC(C)C1CCN(c2ccc3n[nH]c(=O)n3n2)CC1
InChIInChI=1S/C13H20N6O/c1-9(14-2)10-5-7-18(8-6-10)12-4-3-11-15-16-13(20)19(11)17-12/h3-4,9-10,14H,5-8H2,1-2H3,(H,16,20)
InChIKeySVSBOTQWUAJIBU-UHFFFAOYSA-N
XLogP0.24
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66281437) is 6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CNC(C)C1CCN(c2ccc3n[nH]c(=O)n3n2)CC1.
What is the InChIKey of 6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is SVSBOTQWUAJIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9(14-2)10-5-7-18(8-6-10)12-4-3-11-15-16-13(20)19(11)17-12/h3-4,9-10,14H,5-8H2,1-2H3,(H,16,20).
What are the key properties of 6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 276.34 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(methylamino)ethyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66281437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).