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

C15H10F4N4O2 — CID 25248729

IUPAC3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C15H10F4N4O2/c16-9-3-1-8(2-4-9)10-7-11(15(17,18)19)23-14(20-10)21-12(22-23)5-6-13(24)25/h1-4,7H,5-6H2,(H,24,25)
InChIKeyRVLFFBSUJNSVPU-UHFFFAOYSA-N
MW354.26 g/mol
LogP2.97
Rot. Bonds4

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

3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (PubChem CID 25248729) has the molecular formula C15H10F4N4O2 and a molecular weight of 354.26 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
PubChem CID25248729
Molecular FormulaC15H10F4N4O2
Molecular Weight354.26 g/mol
Exact Mass354.07
IUPAC Name3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C15H10F4N4O2/c16-9-3-1-8(2-4-9)10-7-11(15(17,18)19)23-14(20-10)21-12(22-23)5-6-13(24)25/h1-4,7H,5-6H2,(H,24,25)
InChIKeyRVLFFBSUJNSVPU-UHFFFAOYSA-N
XLogP2.97
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (CID 25248729) is 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is O=C(O)CCc1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The InChIKey is RVLFFBSUJNSVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O2/c16-9-3-1-8(2-4-9)10-7-11(15(17,18)19)23-14(20-10)21-12(22-23)5-6-13(24)25/h1-4,7H,5-6H2,(H,24,25).
What are the key properties of 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid has a molecular weight of 354.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 25248729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).