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

C22H20BrN5O3 — CID 51369857

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

N-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 51369857) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 51369857
• Molecular Formula: C22H20BrN5O3
• Molecular Weight: 482.34 g/mol
• Exact Mass: 481.07
• IUPAC Name: N-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: COc1ccc(-c2cc3nn(CC(=O)NCc4cccc(Br)c4)c(=O)n3c(C)n2)cc1
• InChI: InChI=1S/C22H20BrN5O3/c1-14-25-19(16-6-8-18(31-2)9-7-16)11-20-26-27(22(30)28(14)20)13-21(29)24-12-15-4-3-5-17(23)10-15/h3-11H,12-13H2,1-2H3,(H,24,29)
• InChIKey: WVIWDOGOFBFPPS-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.34
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 51369857) is N-[(3-bromophenyl)methyl]-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-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is COc1ccc(-c2cc3nn(CC(=O)NCc4cccc(Br)c4)c(=O)n3c(C)n2)cc1.

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

The InChIKey is WVIWDOGOFBFPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c1-14-25-19(16-6-8-18(31-2)9-7-16)11-20-26-27(22(30)28(14)20)13-21(29)24-12-15-4-3-5-17(23)10-15/h3-11H,12-13H2,1-2H3,(H,24,29).

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

N-[(3-bromophenyl)methyl]-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 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 51369857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).