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

C12H10F3N3O2 — CID 117167409

IUPAC2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O2/c1-7(11(19)20)10-6-16-17-18(10)9-4-2-8(3-5-9)12(13,14)15/h2-7H,1H3,(H,19,20)
InChIKeyUHHSXWGGUUCBAQ-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.47
Rot. Bonds3

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

2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (PubChem CID 117167409) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
PubChem CID117167409
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O2/c1-7(11(19)20)10-6-16-17-18(10)9-4-2-8(3-5-9)12(13,14)15/h2-7H,1H3,(H,19,20)
InChIKeyUHHSXWGGUUCBAQ-UHFFFAOYSA-N
XLogP2.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 117167421
5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 81254450
tert-butyl 2-(3-phenyltriazol-4-yl)propanoate
CID 114690012
2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid
CID 84680927
2-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
CID 68761400
1-[3-(4-fluorophenyl)triazol-4-yl]ethanamine
CID 117167368
1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanamine
CID 81247880
2-[4-(1,1-difluoroethyl)phenyl]propanoic acid
CID 84680228
1-(3-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 115836029
2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117121468
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
2,2,2-trifluoro-N-methyl-1-(3-phenyltriazol-4-yl)ethanamine
CID 105043304

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (CID 117167409) is 2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is CC(C(=O)O)c1cnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The InChIKey is UHHSXWGGUUCBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-7(11(19)20)10-6-16-17-18(10)9-4-2-8(3-5-9)12(13,14)15/h2-7H,1H3,(H,19,20).
What are the key properties of 2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid has a molecular weight of 285.23 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 117167409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).