2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide

C28H25N5O3 — CID 53048657

About 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide

2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide (PubChem CID 53048657) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide
• PubChem CID: 53048657
• Molecular Formula: C28H25N5O3
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cc2c(C)n(Cc3ccccc3)c3nc(-c4ccccc4)nn3c2=O)cc1
• InChI: InChI=1S/C28H25N5O3/c1-19-24(17-25(34)29-22-13-15-23(36-2)16-14-22)27(35)33-28(32(19)18-20-9-5-3-6-10-20)30-26(31-33)21-11-7-4-8-12-21/h3-16H,17-18H2,1-2H3,(H,29,34)
• InChIKey: NPHZJFNFYLSYRV-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide (CID 53048657) is 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cc2c(C)n(Cc3ccccc3)c3nc(-c4ccccc4)nn3c2=O)cc1.

What is the InChIKey of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide?

The InChIKey is NPHZJFNFYLSYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-19-24(17-25(34)29-22-13-15-23(36-2)16-14-22)27(35)33-28(32(19)18-20-9-5-3-6-10-20)30-26(31-33)21-11-7-4-8-12-21/h3-16H,17-18H2,1-2H3,(H,29,34).

What are the key properties of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide?

2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 479.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 53048657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).