3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide

C17H18F3N5OS — CID 46664157

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide (PubChem CID 46664157) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide
• PubChem CID: 46664157
• Molecular Formula: C17H18F3N5OS
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.12
• IUPAC Name: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide
• SMILES: Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC(C)c1cccs1
• InChI: InChI=1S/C17H18F3N5OS/c1-9-12(6-7-14(26)21-10(2)13-5-4-8-27-13)11(3)25-16(22-9)23-15(24-25)17(18,19)20/h4-5,8,10H,6-7H2,1-3H3,(H,21,26)
• InChIKey: ZHVUKEKSGYYWGL-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide?

The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide (CID 46664157) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide.

What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide?

The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC(C)c1cccs1.

What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide?

The InChIKey is ZHVUKEKSGYYWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c1-9-12(6-7-14(26)21-10(2)13-5-4-8-27-13)11(3)25-16(22-9)23-15(24-25)17(18,19)20/h4-5,8,10H,6-7H2,1-3H3,(H,21,26).

What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide?

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide has a molecular weight of 397.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 46664157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).