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

C10H9F3N4O2 — CID 25248716

IUPAC3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)n2nc(CCC(=O)O)nc2n1
InChIInChI=1S/C10H9F3N4O2/c1-5-4-6(10(11,12)13)17-9(14-5)15-7(16-17)2-3-8(18)19/h4H,2-3H2,1H3,(H,18,19)
InChIKeyLFZOIVDWXUJMGE-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.47
Rot. Bonds3

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

3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (PubChem CID 25248716) has the molecular formula C10H9F3N4O2 and a molecular weight of 274.20 g/mol. Its IUPAC name is 3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
PubChem CID25248716
Molecular FormulaC10H9F3N4O2
Molecular Weight274.20 g/mol
Exact Mass274.07
IUPAC Name3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)n2nc(CCC(=O)O)nc2n1
InChIInChI=1S/C10H9F3N4O2/c1-5-4-6(10(11,12)13)17-9(14-5)15-7(16-17)2-3-8(18)19/h4H,2-3H2,1H3,(H,18,19)
InChIKeyLFZOIVDWXUJMGE-UHFFFAOYSA-N
XLogP1.47
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (CID 25248716) is 3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is Cc1cc(C(F)(F)F)n2nc(CCC(=O)O)nc2n1.
What is the InChIKey of 3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The InChIKey is LFZOIVDWXUJMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2/c1-5-4-6(10(11,12)13)17-9(14-5)15-7(16-17)2-3-8(18)19/h4H,2-3H2,1H3,(H,18,19).
What are the key properties of 3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid has a molecular weight of 274.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 25248716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).