3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

C9H7F3N4O2 — CID 25248714

IUPAC3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2nccc(C(F)(F)F)n2n1
InChIInChI=1S/C9H7F3N4O2/c10-9(11,12)5-3-4-13-8-14-6(15-16(5)8)1-2-7(17)18/h3-4H,1-2H2,(H,17,18)
InChIKeyXWJKNQFOVACUIH-UHFFFAOYSA-N
MW260.17 g/mol
LogP1.16
Rot. Bonds3

About 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (PubChem CID 25248714) has the molecular formula C9H7F3N4O2 and a molecular weight of 260.17 g/mol. Its IUPAC name is 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
PubChem CID25248714
Molecular FormulaC9H7F3N4O2
Molecular Weight260.17 g/mol
Exact Mass260.05
IUPAC Name3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2nccc(C(F)(F)F)n2n1
InChIInChI=1S/C9H7F3N4O2/c10-9(11,12)5-3-4-13-8-14-6(15-16(5)8)1-2-7(17)18/h3-4H,1-2H2,(H,17,18)
InChIKeyXWJKNQFOVACUIH-UHFFFAOYSA-N
XLogP1.16
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (CID 25248714) is 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is O=C(O)CCc1nc2nccc(C(F)(F)F)n2n1.
What is the InChIKey of 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The InChIKey is XWJKNQFOVACUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2/c10-9(11,12)5-3-4-13-8-14-6(15-16(5)8)1-2-7(17)18/h3-4H,1-2H2,(H,17,18).
What are the key properties of 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid has a molecular weight of 260.17 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 25248714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).