2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid

C5H5N3O4 — CID 139596520

IUPAC2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(O)C(=O)n1cncn1
InChIInChI=1S/C5H5N3O4/c9-3(5(11)12)4(10)8-2-6-1-7-8/h1-3,9H,(H,11,12)
InChIKeyOYAQXMNVQZOICM-UHFFFAOYSA-N
MW171.11 g/mol
LogP-1.64
Rot. Bonds2

About 2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid

2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 139596520) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID139596520
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(O)C(=O)n1cncn1
InChIInChI=1S/C5H5N3O4/c9-3(5(11)12)4(10)8-2-6-1-7-8/h1-3,9H,(H,11,12)
InChIKeyOYAQXMNVQZOICM-UHFFFAOYSA-N
XLogP-1.64
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 84650507
Triazolyl-glycerine acid
CID 139597950
2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 132300826
(2R)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 137462784
Triazole Lactic Acid-13C2, 15N3
CID 162641085
1,2,4-Triazole lactic acid D2
CID 177841307

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid (CID 139596520) is 2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid is O=C(O)C(O)C(=O)n1cncn1.
What is the InChIKey of 2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is OYAQXMNVQZOICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c9-3(5(11)12)4(10)8-2-6-1-7-8/h1-3,9H,(H,11,12).
What are the key properties of 2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid?
2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 171.11 g/mol, XLogP of -1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-oxo-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 139596520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).