N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C22H20BrN5O3 — CID 50927031

About N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 50927031) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 50927031
• Molecular Formula: C22H20BrN5O3
• Molecular Weight: 482.34 g/mol
• Exact Mass: 481.07
• IUPAC Name: N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(Br)c(C)c4)c(=O)n3c(C)n2)cc1
• InChI: InChI=1S/C22H20BrN5O3/c1-13-10-16(6-9-18(13)23)25-21(29)12-27-22(30)28-14(2)24-19(11-20(28)26-27)15-4-7-17(31-3)8-5-15/h4-11H,12H2,1-3H3,(H,25,29)
• InChIKey: SDOYASZVADBKCH-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.34
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 50927031) is N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(Br)c(C)c4)c(=O)n3c(C)n2)cc1.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The InChIKey is SDOYASZVADBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c1-13-10-16(6-9-18(13)23)25-21(29)12-27-22(30)28-14(2)24-19(11-20(28)26-27)15-4-7-17(31-3)8-5-15/h4-11H,12H2,1-3H3,(H,25,29).

What are the key properties of N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 482.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 50927031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).