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

C16H19N7O — CID 126863932

IUPAC6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCc1ccc(=O)n(CC2CCN(c3ccc4nncn4n3)CC2)n1
InChIInChI=1S/C16H19N7O/c1-12-2-5-16(24)22(19-12)10-13-6-8-21(9-7-13)15-4-3-14-18-17-11-23(14)20-15/h2-5,11,13H,6-10H2,1H3
InChIKeyNMQCWDMQJJJDHH-UHFFFAOYSA-N
MW325.38 g/mol
LogP0.91
Rot. Bonds3

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

6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126863932) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126863932
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCc1ccc(=O)n(CC2CCN(c3ccc4nncn4n3)CC2)n1
InChIInChI=1S/C16H19N7O/c1-12-2-5-16(24)22(19-12)10-13-6-8-21(9-7-13)15-4-3-14-18-17-11-23(14)20-15/h2-5,11,13H,6-10H2,1H3
InChIKeyNMQCWDMQJJJDHH-UHFFFAOYSA-N
XLogP0.91
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126863932) is 6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one is Cc1ccc(=O)n(CC2CCN(c3ccc4nncn4n3)CC2)n1.
What is the InChIKey of 6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is NMQCWDMQJJJDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c1-12-2-5-16(24)22(19-12)10-13-6-8-21(9-7-13)15-4-3-14-18-17-11-23(14)20-15/h2-5,11,13H,6-10H2,1H3.
What are the key properties of 6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one?
6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 325.38 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126863932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).