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

C12H10F3N3O2 — CID 82369409

IUPAC3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)8-2-1-3-10(6-8)18-7-9(16-17-18)4-5-11(19)20/h1-3,6-7H,4-5H2,(H,19,20)
InChIKeyNNVQWNAJCMMUHF-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.30
Rot. Bonds4

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

3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (PubChem CID 82369409) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
PubChem CID82369409
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)8-2-1-3-10(6-8)18-7-9(16-17-18)4-5-11(19)20/h1-3,6-7H,4-5H2,(H,19,20)
InChIKeyNNVQWNAJCMMUHF-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 ≤ 500285.23
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-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (CID 82369409) is 3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The InChIKey is NNVQWNAJCMMUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)8-2-1-3-10(6-8)18-7-9(16-17-18)4-5-11(19)20/h1-3,6-7H,4-5H2,(H,19,20).
What are the key properties of 3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
3-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid has a molecular weight of 285.23 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-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).