N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C23H22N6O4 — CID 53156670

About N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 53156670) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 53156670
• Molecular Formula: C23H22N6O4
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.17
• IUPAC Name: N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: COCc1cc2nn(CC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)n2c(-c2ccccc2)n1
• InChI: InChI=1S/C23H22N6O4/c1-15(30)24-17-8-10-18(11-9-17)25-21(31)13-28-23(32)29-20(27-28)12-19(14-33-2)26-22(29)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,24,30)(H,25,31)
• InChIKey: LWLPAGVIUCUSMD-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The IUPAC name of N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 53156670) is N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is COCc1cc2nn(CC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)n2c(-c2ccccc2)n1.

What is the InChIKey of N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The InChIKey is LWLPAGVIUCUSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-15(30)24-17-8-10-18(11-9-17)25-21(31)13-28-23(32)29-20(27-28)12-19(14-33-2)26-22(29)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,24,30)(H,25,31).

What are the key properties of N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 446.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 53156670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).