N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide

C21H21N5OS — CID 50750178

About N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide

N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide (PubChem CID 50750178) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
• PubChem CID: 50750178
• Molecular Formula: C21H21N5OS
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.15
• IUPAC Name: N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
• SMILES: Cc1nc2nc(-c3cccs3)nn2c(C)c1CC(=O)N(C)Cc1ccccc1
• InChI: InChI=1S/C21H21N5OS/c1-14-17(12-19(27)25(3)13-16-8-5-4-6-9-16)15(2)26-21(22-14)23-20(24-26)18-10-7-11-28-18/h4-11H,12-13H2,1-3H3
• InChIKey: ZWVJMHMEFFYZSI-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 63.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?

The IUPAC name of N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide (CID 50750178) is N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?

The canonical SMILES for N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide is Cc1nc2nc(-c3cccs3)nn2c(C)c1CC(=O)N(C)Cc1ccccc1.

What is the InChIKey of N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?

The InChIKey is ZWVJMHMEFFYZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-14-17(12-19(27)25(3)13-16-8-5-4-6-9-16)15(2)26-21(22-14)23-20(24-26)18-10-7-11-28-18/h4-11H,12-13H2,1-3H3.

What are the key properties of N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?

N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide has a molecular weight of 391.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide is sourced from PubChem (CID 50750178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).