3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid

C12H10F3N3O2 — CID 82369453

IUPAC3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)9-3-1-2-4-10(9)18-7-8(16-17-18)5-6-11(19)20/h1-4,7H,5-6H2,(H,19,20)
InChIKeyLWNYKFRVIBBJBL-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.30
Rot. Bonds4

About 3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid

3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (PubChem CID 82369453) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
PubChem CID82369453
Molecular FormulaC12H10F3N3O2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)9-3-1-2-4-10(9)18-7-8(16-17-18)5-6-11(19)20/h1-4,7H,5-6H2,(H,19,20)
InChIKeyLWNYKFRVIBBJBL-UHFFFAOYSA-N
XLogP2.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (CID 82369453) is 3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of 3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The InChIKey is LWNYKFRVIBBJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)9-3-1-2-4-10(9)18-7-8(16-17-18)5-6-11(19)20/h1-4,7H,5-6H2,(H,19,20).
What are the key properties of 3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid has a molecular weight of 285.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).