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

C21H14ClN5O — CID 57393291

IUPAC5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5Cl)nn34)cccc12
InChIInChI=1S/C21H14ClN5O/c22-17-7-2-1-5-16(17)18-8-9-19-24-25-20(27(19)26-18)12-13-4-3-6-15-14(13)10-11-23-21(15)28/h1-11H,12H2,(H,23,28)
InChIKeyZAUOZAAQNJYUSJ-UHFFFAOYSA-N
MW387.83 g/mol
LogP3.88
Rot. Bonds3

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

5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 57393291) has the molecular formula C21H14ClN5O and a molecular weight of 387.83 g/mol. Its IUPAC name is 5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
PubChem CID57393291
Molecular FormulaC21H14ClN5O
Molecular Weight387.83 g/mol
Exact Mass387.09
IUPAC Name5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5Cl)nn34)cccc12
InChIInChI=1S/C21H14ClN5O/c22-17-7-2-1-5-16(17)18-8-9-19-24-25-20(27(19)26-18)12-13-4-3-6-15-14(13)10-11-23-21(15)28/h1-11H,12H2,(H,23,28)
InChIKeyZAUOZAAQNJYUSJ-UHFFFAOYSA-N
XLogP3.88
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (CID 57393291) is 5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5Cl)nn34)cccc12.
What is the InChIKey of 5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is ZAUOZAAQNJYUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O/c22-17-7-2-1-5-16(17)18-8-9-19-24-25-20(27(19)26-18)12-13-4-3-6-15-14(13)10-11-23-21(15)28/h1-11H,12H2,(H,23,28).
What are the key properties of 5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 387.83 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57393291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).