5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one

C22H17N5O — CID 57403760

IUPAC5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESCc1ccccc1-c1ccc2nnc(Cc3cccc4c(=O)[nH]ccc34)n2n1
InChIInChI=1S/C22H17N5O/c1-14-5-2-3-7-16(14)19-9-10-20-24-25-21(27(20)26-19)13-15-6-4-8-18-17(15)11-12-23-22(18)28/h2-12H,13H2,1H3,(H,23,28)
InChIKeyWUWCPRSNWXJYKA-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.53
Rot. Bonds3

About 5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one

5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 57403760) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
PubChem CID57403760
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESCc1ccccc1-c1ccc2nnc(Cc3cccc4c(=O)[nH]ccc34)n2n1
InChIInChI=1S/C22H17N5O/c1-14-5-2-3-7-16(14)19-9-10-20-24-25-21(27(20)26-19)13-15-6-4-8-18-17(15)11-12-23-22(18)28/h2-12H,13H2,1H3,(H,23,28)
InChIKeyWUWCPRSNWXJYKA-UHFFFAOYSA-N
XLogP3.53
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (CID 57403760) is 5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is Cc1ccccc1-c1ccc2nnc(Cc3cccc4c(=O)[nH]ccc34)n2n1.
What is the InChIKey of 5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is WUWCPRSNWXJYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-14-5-2-3-7-16(14)19-9-10-20-24-25-21(27(20)26-19)13-15-6-4-8-18-17(15)11-12-23-22(18)28/h2-12H,13H2,1H3,(H,23,28).
What are the key properties of 5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 367.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57403760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).