2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide

C24H23N5O3 — CID 121036783

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide (PubChem CID 121036783) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
• PubChem CID: 121036783
• Molecular Formula: C24H23N5O3
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.18
• IUPAC Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
• SMILES: Cc1nnc2ccc(-c3ccc(NC(=O)COc4cccc5c4OC(C)(C)C5)cc3)nn12
• InChI: InChI=1S/C24H23N5O3/c1-15-26-27-21-12-11-19(28-29(15)21)16-7-9-18(10-8-16)25-22(30)14-31-20-6-4-5-17-13-24(2,3)32-23(17)20/h4-12H,13-14H2,1-3H3,(H,25,30)
• InChIKey: NVNXAVTVNQGBDB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?

The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide (CID 121036783) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?

The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide is Cc1nnc2ccc(-c3ccc(NC(=O)COc4cccc5c4OC(C)(C)C5)cc3)nn12.

What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?

The InChIKey is NVNXAVTVNQGBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-15-26-27-21-12-11-19(28-29(15)21)16-7-9-18(10-8-16)25-22(30)14-31-20-6-4-5-17-13-24(2,3)32-23(17)20/h4-12H,13-14H2,1-3H3,(H,25,30).

What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide has a molecular weight of 429.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 121036783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).