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

C11H11F3N4O2 — CID 25251702

IUPAC3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESCCc1cc(C(F)(F)F)n2nc(CCC(=O)O)nc2n1
InChIInChI=1S/C11H11F3N4O2/c1-2-6-5-7(11(12,13)14)18-10(15-6)16-8(17-18)3-4-9(19)20/h5H,2-4H2,1H3,(H,19,20)
InChIKeyICTGVCBCPWKXLR-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.72
Rot. Bonds4

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

3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (PubChem CID 25251702) has the molecular formula C11H11F3N4O2 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
PubChem CID25251702
Molecular FormulaC11H11F3N4O2
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESCCc1cc(C(F)(F)F)n2nc(CCC(=O)O)nc2n1
InChIInChI=1S/C11H11F3N4O2/c1-2-6-5-7(11(12,13)14)18-10(15-6)16-8(17-18)3-4-9(19)20/h5H,2-4H2,1H3,(H,19,20)
InChIKeyICTGVCBCPWKXLR-UHFFFAOYSA-N
XLogP1.72
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (CID 25251702) is 3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is CCc1cc(C(F)(F)F)n2nc(CCC(=O)O)nc2n1.
What is the InChIKey of 3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The InChIKey is ICTGVCBCPWKXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2/c1-2-6-5-7(11(12,13)14)18-10(15-6)16-8(17-18)3-4-9(19)20/h5H,2-4H2,1H3,(H,19,20).
What are the key properties of 3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid has a molecular weight of 288.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 25251702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).