2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid

C15H18F3N5O3 — CID 119223730

About 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid

2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid (PubChem CID 119223730) has the molecular formula C15H18F3N5O3 and a molecular weight of 373.34 g/mol. Its IUPAC name is 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid
• PubChem CID: 119223730
• Molecular Formula: C15H18F3N5O3
• Molecular Weight: 373.34 g/mol
• Exact Mass: 373.14
• IUPAC Name: 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid
• SMILES: CCC(NC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)C(=O)O
• InChI: InChI=1S/C15H18F3N5O3/c1-4-10(12(25)26)20-11(24)6-5-9-7(2)19-14-21-13(15(16,17)18)22-23(14)8(9)3/h10H,4-6H2,1-3H3,(H,20,24)(H,25,26)
• InChIKey: YEFROGWFRZBFEX-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.34
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid?

The IUPAC name of 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid (CID 119223730) is 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid.

What is the SMILES notation for 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid?

The canonical SMILES for 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid is CCC(NC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)C(=O)O.

What is the InChIKey of 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid?

The InChIKey is YEFROGWFRZBFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O3/c1-4-10(12(25)26)20-11(24)6-5-9-7(2)19-14-21-13(15(16,17)18)22-23(14)8(9)3/h10H,4-6H2,1-3H3,(H,20,24)(H,25,26).

What are the key properties of 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid?

2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid has a molecular weight of 373.34 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid is sourced from PubChem (CID 119223730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).