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

C14H11FN4O2 — CID 25248719

IUPAC3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2nccc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C14H11FN4O2/c15-10-3-1-9(2-4-10)11-7-8-16-14-17-12(18-19(11)14)5-6-13(20)21/h1-4,7-8H,5-6H2,(H,20,21)
InChIKeyCMINVBXUBBGNSN-UHFFFAOYSA-N
MW286.27 g/mol
LogP1.95
Rot. Bonds4

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

3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (PubChem CID 25248719) has the molecular formula C14H11FN4O2 and a molecular weight of 286.27 g/mol. Its IUPAC name is 3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
PubChem CID25248719
Molecular FormulaC14H11FN4O2
Molecular Weight286.27 g/mol
Exact Mass286.09
IUPAC Name3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2nccc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C14H11FN4O2/c15-10-3-1-9(2-4-10)11-7-8-16-14-17-12(18-19(11)14)5-6-13(20)21/h1-4,7-8H,5-6H2,(H,20,21)
InChIKeyCMINVBXUBBGNSN-UHFFFAOYSA-N
XLogP1.95
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (CID 25248719) is 3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is O=C(O)CCc1nc2nccc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of 3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The InChIKey is CMINVBXUBBGNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2/c15-10-3-1-9(2-4-10)11-7-8-16-14-17-12(18-19(11)14)5-6-13(20)21/h1-4,7-8H,5-6H2,(H,20,21).
What are the key properties of 3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid has a molecular weight of 286.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 25248719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).