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

C20H14N6O — CID 57396776

IUPAC5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccnc5)nn34)cccc12
InChIInChI=1S/C20H14N6O/c27-20-16-5-1-3-13(15(16)8-10-22-20)11-19-24-23-18-7-6-17(25-26(18)19)14-4-2-9-21-12-14/h1-10,12H,11H2,(H,22,27)
InChIKeyPPXVCOFUDPKTMW-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.62
Rot. Bonds3

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

5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 57396776) has the molecular formula C20H14N6O and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
PubChem CID57396776
Molecular FormulaC20H14N6O
Molecular Weight354.37 g/mol
Exact Mass354.12
IUPAC Name5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccnc5)nn34)cccc12
InChIInChI=1S/C20H14N6O/c27-20-16-5-1-3-13(15(16)8-10-22-20)11-19-24-23-18-7-6-17(25-26(18)19)14-4-2-9-21-12-14/h1-10,12H,11H2,(H,22,27)
InChIKeyPPXVCOFUDPKTMW-UHFFFAOYSA-N
XLogP2.62
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one (CID 57396776) is 5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccnc5)nn34)cccc12.
What is the InChIKey of 5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is PPXVCOFUDPKTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O/c27-20-16-5-1-3-13(15(16)8-10-22-20)11-19-24-23-18-7-6-17(25-26(18)19)14-4-2-9-21-12-14/h1-10,12H,11H2,(H,22,27).
What are the key properties of 5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 354.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57396776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).