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

C12H12F2N4O2 — CID 25248718

IUPAC3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2nc(C3CC3)cc(C(F)F)n2n1
InChIInChI=1S/C12H12F2N4O2/c13-11(14)8-5-7(6-1-2-6)15-12-16-9(17-18(8)12)3-4-10(19)20/h5-6,11H,1-4H2,(H,19,20)
InChIKeyALKKNAKLABJBGI-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.96
Rot. Bonds5

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

3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (PubChem CID 25248718) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
PubChem CID25248718
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2nc(C3CC3)cc(C(F)F)n2n1
InChIInChI=1S/C12H12F2N4O2/c13-11(14)8-5-7(6-1-2-6)15-12-16-9(17-18(8)12)3-4-10(19)20/h5-6,11H,1-4H2,(H,19,20)
InChIKeyALKKNAKLABJBGI-UHFFFAOYSA-N
XLogP1.96
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (CID 25248718) is 3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is O=C(O)CCc1nc2nc(C3CC3)cc(C(F)F)n2n1.
What is the InChIKey of 3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The InChIKey is ALKKNAKLABJBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c13-11(14)8-5-7(6-1-2-6)15-12-16-9(17-18(8)12)3-4-10(19)20/h5-6,11H,1-4H2,(H,19,20).
What are the key properties of 3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 25248718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).