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

C19H13N5OS — CID 57403759

IUPAC5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccsc5)nn34)cccc12
InChIInChI=1S/C19H13N5OS/c25-19-15-3-1-2-12(14(15)6-8-20-19)10-18-22-21-17-5-4-16(23-24(17)18)13-7-9-26-11-13/h1-9,11H,10H2,(H,20,25)
InChIKeyPXGMSJAGIPJNCA-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.29
Rot. Bonds3

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

5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 57403759) has the molecular formula C19H13N5OS and a molecular weight of 359.41 g/mol. Its IUPAC name is 5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
PubChem CID57403759
Molecular FormulaC19H13N5OS
Molecular Weight359.41 g/mol
Exact Mass359.08
IUPAC Name5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccsc5)nn34)cccc12
InChIInChI=1S/C19H13N5OS/c25-19-15-3-1-2-12(14(15)6-8-20-19)10-18-22-21-17-5-4-16(23-24(17)18)13-7-9-26-11-13/h1-9,11H,10H2,(H,20,25)
InChIKeyPXGMSJAGIPJNCA-UHFFFAOYSA-N
XLogP3.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one (CID 57403759) is 5-[(6-thiophen-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-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccsc5)nn34)cccc12.
What is the InChIKey of 5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is PXGMSJAGIPJNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS/c25-19-15-3-1-2-12(14(15)6-8-20-19)10-18-22-21-17-5-4-16(23-24(17)18)13-7-9-26-11-13/h1-9,11H,10H2,(H,20,25).
What are the key properties of 5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 359.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57403759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).