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

C12H13F3N4O2 — CID 25252399

IUPAC3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESCC(C)c1cc(C(F)(F)F)n2nc(CCC(=O)O)nc2n1
InChIInChI=1S/C12H13F3N4O2/c1-6(2)7-5-8(12(13,14)15)19-11(16-7)17-9(18-19)3-4-10(20)21/h5-6H,3-4H2,1-2H3,(H,20,21)
InChIKeyLGGPWNHCPJZRJW-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.28
Rot. Bonds4

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

3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (PubChem CID 25252399) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
PubChem CID25252399
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESCC(C)c1cc(C(F)(F)F)n2nc(CCC(=O)O)nc2n1
InChIInChI=1S/C12H13F3N4O2/c1-6(2)7-5-8(12(13,14)15)19-11(16-7)17-9(18-19)3-4-10(20)21/h5-6H,3-4H2,1-2H3,(H,20,21)
InChIKeyLGGPWNHCPJZRJW-UHFFFAOYSA-N
XLogP2.28
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (CID 25252399) is 3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is CC(C)c1cc(C(F)(F)F)n2nc(CCC(=O)O)nc2n1.
What is the InChIKey of 3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The InChIKey is LGGPWNHCPJZRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-6(2)7-5-8(12(13,14)15)19-11(16-7)17-9(18-19)3-4-10(20)21/h5-6H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid has a molecular weight of 302.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-propan-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 25252399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).