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

C11H16N6O — CID 66283978

IUPAC6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESNCC1CCCN(c2ccc3n[nH]c(=O)n3n2)C1
InChIInChI=1S/C11H16N6O/c12-6-8-2-1-5-16(7-8)10-4-3-9-13-14-11(18)17(9)15-10/h3-4,8H,1-2,5-7,12H2,(H,14,18)
InChIKeyLBLQTAGVZQSJEZ-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.41
Rot. Bonds2

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

6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66283978) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66283978
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESNCC1CCCN(c2ccc3n[nH]c(=O)n3n2)C1
InChIInChI=1S/C11H16N6O/c12-6-8-2-1-5-16(7-8)10-4-3-9-13-14-11(18)17(9)15-10/h3-4,8H,1-2,5-7,12H2,(H,14,18)
InChIKeyLBLQTAGVZQSJEZ-UHFFFAOYSA-N
XLogP-0.41
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66283978) is 6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is NCC1CCCN(c2ccc3n[nH]c(=O)n3n2)C1.
What is the InChIKey of 6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is LBLQTAGVZQSJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c12-6-8-2-1-5-16(7-8)10-4-3-9-13-14-11(18)17(9)15-10/h3-4,8H,1-2,5-7,12H2,(H,14,18).
What are the key properties of 6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 248.29 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66283978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).