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

C12H11F3N4O2 — CID 25248723

IUPAC3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)8-5-7(6-1-2-6)16-11-17-9(18-19(8)11)3-4-10(20)21/h5-6H,1-4H2,(H,20,21)
InChIKeyAYGJDEUYYKTLQC-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.04
Rot. Bonds4

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

3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (PubChem CID 25248723) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
PubChem CID25248723
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)8-5-7(6-1-2-6)16-11-17-9(18-19(8)11)3-4-10(20)21/h5-6H,1-4H2,(H,20,21)
InChIKeyAYGJDEUYYKTLQC-UHFFFAOYSA-N
XLogP2.04
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.04
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-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (CID 25248723) is 3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is O=C(O)CCc1nc2nc(C3CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The InChIKey is AYGJDEUYYKTLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c13-12(14,15)8-5-7(6-1-2-6)16-11-17-9(18-19(8)11)3-4-10(20)21/h5-6H,1-4H2,(H,20,21).
What are the key properties of 3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid has a molecular weight of 300.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 25248723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).