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

C5H5N3O3 — CID 138394751

IUPAC2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(=O)Cn1cncn1
InChIInChI=1S/C5H5N3O3/c9-4(5(10)11)1-8-3-6-2-7-8/h2-3H,1H2,(H,10,11)
InChIKeyHPASHQMJHWVUCD-UHFFFAOYSA-N
MW155.11 g/mol
LogP-1.07
Rot. Bonds3

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

2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 138394751) has the molecular formula C5H5N3O3 and a molecular weight of 155.11 g/mol. Its IUPAC name is 2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID138394751
Molecular FormulaC5H5N3O3
Molecular Weight155.11 g/mol
Exact Mass155.03
IUPAC Name2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(=O)Cn1cncn1
InChIInChI=1S/C5H5N3O3/c9-4(5(10)11)1-8-3-6-2-7-8/h2-3H,1H2,(H,10,11)
InChIKeyHPASHQMJHWVUCD-UHFFFAOYSA-N
XLogP-1.07
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 84650507
3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 565945
Triadimenol metabolite P07
CID 139597511
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid
CID 19620639
3-(3-bromo-1H-1,2,4-triazol-1-yl)propanoic acid
CID 84685271
3-(4H-1,2,4-triazol-4-yl)propanoic acid
CID 12888410
2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 3162906
2-Fluoro-3-(1,2,4-triazol-1-yl)propanoic acid
CID 84650837
2-Fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid
CID 84654540
2,2-Difluoro-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 84655816
3-Hydroxy-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12783705
3-(1,2,4-Triazol-1-yl)propanoic acid;hydrochloride
CID 70409464

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid (CID 138394751) is 2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid is O=C(O)C(=O)Cn1cncn1.
What is the InChIKey of 2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is HPASHQMJHWVUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O3/c9-4(5(10)11)1-8-3-6-2-7-8/h2-3H,1H2,(H,10,11).
What are the key properties of 2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid?
2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 155.11 g/mol, XLogP of -1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 138394751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).