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

C5H7N3O3 — CID 107410223

IUPAC3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESO=C(O)CCn1cn[nH]c1=O
InChIInChI=1S/C5H7N3O3/c9-4(10)1-2-8-3-6-7-5(8)11/h3H,1-2H2,(H,7,11)(H,9,10)
InChIKeyOPJQTPNEPLCIBV-UHFFFAOYSA-N
MW157.13 g/mol
LogP-0.95
Rot. Bonds3

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

3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (PubChem CID 107410223) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
PubChem CID107410223
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESO=C(O)CCn1cn[nH]c1=O
InChIInChI=1S/C5H7N3O3/c9-4(10)1-2-8-3-6-7-5(8)11/h3H,1-2H2,(H,7,11)(H,9,10)
InChIKeyOPJQTPNEPLCIBV-UHFFFAOYSA-N
XLogP-0.95
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoro-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 130600669
4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410224
3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410255
2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410297
3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410341
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410347
2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410406
1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 107410414
3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410419
2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410430

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (CID 107410223) is 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The canonical SMILES for 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is O=C(O)CCn1cn[nH]c1=O.
What is the InChIKey of 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The InChIKey is OPJQTPNEPLCIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c9-4(10)1-2-8-3-6-7-5(8)11/h3H,1-2H2,(H,7,11)(H,9,10).
What are the key properties of 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid has a molecular weight of 157.13 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is sourced from PubChem (CID 107410223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).