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

C5H7N3O3 — CID 107410225

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C5H7N3O3/c1-3(4(9)10)8-2-6-7-5(8)11/h2-3H,1H3,(H,7,11)(H,9,10)
InChIKeyDHWUMQYRQQEMBV-UHFFFAOYSA-N
MW157.13 g/mol
LogP-0.78
Rot. Bonds2

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

2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (PubChem CID 107410225) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
PubChem CID107410225
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C5H7N3O3/c1-3(4(9)10)8-2-6-7-5(8)11/h2-3H,1H3,(H,7,11)(H,9,10)
InChIKeyDHWUMQYRQQEMBV-UHFFFAOYSA-N
XLogP-0.78
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid
CID 71757559
3,3-dimethyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410317
3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410372
5-oxo-4-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid
CID 153948240
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847383
(2S)-2-[3-[(2-methylpropan-2-yl)oxy]-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
CID 72197890
2-(4-Methyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid
CID 81946797
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410220
2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410257
2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410261
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410280
3-hydroxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410360

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (CID 107410225) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is CC(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The InChIKey is DHWUMQYRQQEMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-3(4(9)10)8-2-6-7-5(8)11/h2-3H,1H3,(H,7,11)(H,9,10).
What are the key properties of 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid has a molecular weight of 157.13 g/mol, XLogP of -0.78, 2 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)propanoic acid is sourced from PubChem (CID 107410225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).