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

C22H17N5O2 — CID 57396778

IUPAC5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESCOc1cccc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)c1
InChIInChI=1S/C22H17N5O2/c1-29-16-6-2-5-15(12-16)19-8-9-20-24-25-21(27(20)26-19)13-14-4-3-7-18-17(14)10-11-23-22(18)28/h2-12H,13H2,1H3,(H,23,28)
InChIKeyRIXYNECEPINOTR-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.23
Rot. Bonds4

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

5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 57396778) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
PubChem CID57396778
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESCOc1cccc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)c1
InChIInChI=1S/C22H17N5O2/c1-29-16-6-2-5-15(12-16)19-8-9-20-24-25-21(27(20)26-19)13-14-4-3-7-18-17(14)10-11-23-22(18)28/h2-12H,13H2,1H3,(H,23,28)
InChIKeyRIXYNECEPINOTR-UHFFFAOYSA-N
XLogP3.23
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (CID 57396778) is 5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is COc1cccc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)c1.
What is the InChIKey of 5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is RIXYNECEPINOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-29-16-6-2-5-15(12-16)19-8-9-20-24-25-21(27(20)26-19)13-14-4-3-7-18-17(14)10-11-23-22(18)28/h2-12H,13H2,1H3,(H,23,28).
What are the key properties of 5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 383.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57396778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).