2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide

C23H22ClN5O4 — CID 50748715

About 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide

2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide (PubChem CID 50748715) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide
• PubChem CID: 50748715
• Molecular Formula: C23H22ClN5O4
• Molecular Weight: 467.91 g/mol
• Exact Mass: 467.14
• IUPAC Name: 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide
• SMILES: CC(C)n1cnc2nc(COc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)cc(=O)n21
• InChI: InChI=1S/C23H22ClN5O4/c1-15(2)28-14-25-23-27-18(11-22(31)29(23)28)12-32-20-9-5-17(6-10-20)26-21(30)13-33-19-7-3-16(24)4-8-19/h3-11,14-15H,12-13H2,1-2H3,(H,26,30)
• InChIKey: ASJNSFZFJOQXKY-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.91
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide (CID 50748715) is 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide is CC(C)n1cnc2nc(COc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)cc(=O)n21.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide?

The InChIKey is ASJNSFZFJOQXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-15(2)28-14-25-23-27-18(11-22(31)29(23)28)12-32-20-9-5-17(6-10-20)26-21(30)13-33-19-7-3-16(24)4-8-19/h3-11,14-15H,12-13H2,1-2H3,(H,26,30).

What are the key properties of 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide?

2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide has a molecular weight of 467.91 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide is sourced from PubChem (CID 50748715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).