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

C22H21N5O3 — CID 50927047

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

N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide (PubChem CID 50927047) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
• PubChem CID: 50927047
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
• SMILES: COc1cccc(CNC(=O)Cn2nc3cc(-c4ccccc4)nc(C)n3c2=O)c1
• InChI: InChI=1S/C22H21N5O3/c1-15-24-19(17-8-4-3-5-9-17)12-20-25-26(22(29)27(15)20)14-21(28)23-13-16-7-6-10-18(11-16)30-2/h3-12H,13-14H2,1-2H3,(H,23,28)
• InChIKey: GNAYBUWCXRUTPC-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide (CID 50927047) is N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide.

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

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide is COc1cccc(CNC(=O)Cn2nc3cc(-c4ccccc4)nc(C)n3c2=O)c1.

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

The InChIKey is GNAYBUWCXRUTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-15-24-19(17-8-4-3-5-9-17)12-20-25-26(22(29)27(15)20)14-21(28)23-13-16-7-6-10-18(11-16)30-2/h3-12H,13-14H2,1-2H3,(H,23,28).

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

N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide has a molecular weight of 403.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 50927047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).