2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide

C22H17N7O2S — CID 121036965

IUPAC2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
SMILESCc1ccc(=O)n(CC(=O)Nc2ccc(-c3ccc4nnc(-c5cccs5)n4n3)cc2)n1
InChIInChI=1S/C22H17N7O2S/c1-14-4-11-21(31)28(26-14)13-20(30)23-16-7-5-15(6-8-16)17-9-10-19-24-25-22(29(19)27-17)18-3-2-12-32-18/h2-12H,13H2,1H3,(H,23,30)
InChIKeyJIHOIQXKECFVAI-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.02
Rot. Bonds5

About 2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide

2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide (PubChem CID 121036965) has the molecular formula C22H17N7O2S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
PubChem CID121036965
Molecular FormulaC22H17N7O2S
Molecular Weight443.49 g/mol
Exact Mass443.12
IUPAC Name2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
SMILESCc1ccc(=O)n(CC(=O)Nc2ccc(-c3ccc4nnc(-c5cccs5)n4n3)cc2)n1
InChIInChI=1S/C22H17N7O2S/c1-14-4-11-21(31)28(26-14)13-20(30)23-16-7-5-15(6-8-16)17-9-10-19-24-25-22(29(19)27-17)18-3-2-12-32-18/h2-12H,13H2,1H3,(H,23,30)
InChIKeyJIHOIQXKECFVAI-UHFFFAOYSA-N
XLogP3.02
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
The IUPAC name of 2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide (CID 121036965) is 2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide.
What is the SMILES notation for 2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
The canonical SMILES for 2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide is Cc1ccc(=O)n(CC(=O)Nc2ccc(-c3ccc4nnc(-c5cccs5)n4n3)cc2)n1.
What is the InChIKey of 2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
The InChIKey is JIHOIQXKECFVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2S/c1-14-4-11-21(31)28(26-14)13-20(30)23-16-7-5-15(6-8-16)17-9-10-19-24-25-22(29(19)27-17)18-3-2-12-32-18/h2-12H,13H2,1H3,(H,23,30).
What are the key properties of 2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide has a molecular weight of 443.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 121036965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).