2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid

C11H11N3O3 — CID 107410215

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)n1cn[nH]c1=O
InChIInChI=1S/C11H11N3O3/c15-10(16)9(14-7-12-13-11(14)17)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,17)(H,15,16)
InChIKeyTUWNOORJGWJJMJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.44
Rot. Bonds4

About 2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid

2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid (PubChem CID 107410215) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid
PubChem CID107410215
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)n1cn[nH]c1=O
InChIInChI=1S/C11H11N3O3/c15-10(16)9(14-7-12-13-11(14)17)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,17)(H,15,16)
InChIKeyTUWNOORJGWJJMJ-UHFFFAOYSA-N
XLogP0.44
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-imidazo[4,5-b]pyridin-3-yl-3-phenylpropanoic acid
CID 82514410
1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid
CID 110087818
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanoic acid
CID 40734881
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
3-phenyl-2-(4-propan-2-ylimidazol-1-yl)propanoic acid
CID 82514089
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CID 1179739
2-(3-oxo-1,2-oxazolidin-2-yl)-3-phenylpropanoic acid
CID 10105471
3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 12988107
(2R)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid (CID 107410215) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)n1cn[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid?
The InChIKey is TUWNOORJGWJJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-10(16)9(14-7-12-13-11(14)17)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,17)(H,15,16).
What are the key properties of 2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid?
2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1H-1,2,4-triazol-4-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 107410215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).