2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide

C20H24N6O2 — CID 53201374

About 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide

2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide (PubChem CID 53201374) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 53201374
• Molecular Formula: C20H24N6O2
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.20
• IUPAC Name: 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2nc3nc(N4CCCCCC4)ccn3c2=O)c1
• InChI: InChI=1S/C20H24N6O2/c1-15-7-6-8-16(13-15)21-18(27)14-26-20(28)25-12-9-17(22-19(25)23-26)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,21,27)
• InChIKey: YSIBRLKYDGSMSH-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide (CID 53201374) is 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2nc3nc(N4CCCCCC4)ccn3c2=O)c1.

What is the InChIKey of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is YSIBRLKYDGSMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-15-7-6-8-16(13-15)21-18(27)14-26-20(28)25-12-9-17(22-19(25)23-26)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,21,27).

What are the key properties of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide?

2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 380.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 53201374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).