1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

C21H25N5O — CID 50750374

About 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (PubChem CID 50750374) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
• PubChem CID: 50750374
• Molecular Formula: C21H25N5O
• Molecular Weight: 363.47 g/mol
• Exact Mass: 363.21
• IUPAC Name: 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
• SMILES: Cc1nc2nc(-c3ccccc3)nn2c(C)c1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H25N5O/c1-15-18(14-19(27)25-12-8-3-4-9-13-25)16(2)26-21(22-15)23-20(24-26)17-10-6-5-7-11-17/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3
• InChIKey: UXKXAHDTUAUOHY-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 63.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.47
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?

The IUPAC name of 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (CID 50750374) is 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.

What is the SMILES notation for 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?

The canonical SMILES for 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is Cc1nc2nc(-c3ccccc3)nn2c(C)c1CC(=O)N1CCCCCC1.

What is the InChIKey of 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?

The InChIKey is UXKXAHDTUAUOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15-18(14-19(27)25-12-8-3-4-9-13-25)16(2)26-21(22-15)23-20(24-26)17-10-6-5-7-11-17/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3.

What are the key properties of 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?

1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone has a molecular weight of 363.47 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 50750374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).