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

C21H15N5O — CID 54764326

IUPAC5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12
InChIInChI=1S/C21H15N5O/c27-21-17-8-4-7-15(16(17)11-12-22-21)13-20-24-23-19-10-9-18(25-26(19)20)14-5-2-1-3-6-14/h1-12H,13H2,(H,22,27)
InChIKeyUKMNXWVOVNJJBT-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.22
Rot. Bonds3

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

5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 54764326) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
PubChem CID54764326
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12
InChIInChI=1S/C21H15N5O/c27-21-17-8-4-7-15(16(17)11-12-22-21)13-20-24-23-19-10-9-18(25-26(19)20)14-5-2-1-3-6-14/h1-12H,13H2,(H,22,27)
InChIKeyUKMNXWVOVNJJBT-UHFFFAOYSA-N
XLogP3.22
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one (CID 54764326) is 5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12.
What is the InChIKey of 5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is UKMNXWVOVNJJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c27-21-17-8-4-7-15(16(17)11-12-22-21)13-20-24-23-19-10-9-18(25-26(19)20)14-5-2-1-3-6-14/h1-12H,13H2,(H,22,27).
What are the key properties of 5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 353.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 54764326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).