N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide

C22H21N5O3 — CID 50749255

About N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide

N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide (PubChem CID 50749255) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
• PubChem CID: 50749255
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
• SMILES: CCOc1ccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C22H21N5O3/c1-3-30-18-11-9-17(10-12-18)26(21(29)16-7-5-4-6-8-16)14-19-24-22-23-15(2)13-20(28)27(22)25-19/h4-13H,3,14H2,1-2H3,(H,23,24,25)
• InChIKey: WJCFSDDEDJIUFN-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?

The IUPAC name of N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide (CID 50749255) is N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?

The canonical SMILES for N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide is CCOc1ccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)C(=O)c2ccccc2)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?

The InChIKey is WJCFSDDEDJIUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-3-30-18-11-9-17(10-12-18)26(21(29)16-7-5-4-6-8-16)14-19-24-22-23-15(2)13-20(28)27(22)25-19/h4-13H,3,14H2,1-2H3,(H,23,24,25).

What are the key properties of N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?

N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 403.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 50749255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).