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

C5H7N3O3 — CID 135633755

IUPAC3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid
SMILESO=C(O)CCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H7N3O3/c9-4(10)2-1-3-6-5(11)8-7-3/h1-2H2,(H,9,10)(H2,6,7,8,11)
InChIKeyWMVSBJVQCHFZJU-UHFFFAOYSA-N
MW157.13 g/mol
LogP-0.88
Rot. Bonds3

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

3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 135633755) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid
PubChem CID135633755
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid
SMILESO=C(O)CCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H7N3O3/c9-4(10)2-1-3-6-5(11)8-7-3/h1-2H2,(H,9,10)(H2,6,7,8,11)
InChIKeyWMVSBJVQCHFZJU-UHFFFAOYSA-N
XLogP-0.88
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid (CID 135633755) is 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid is O=C(O)CCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is WMVSBJVQCHFZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c9-4(10)2-1-3-6-5(11)8-7-3/h1-2H2,(H,9,10)(H2,6,7,8,11).
What are the key properties of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid?
3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 157.13 g/mol, XLogP of -0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 135633755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).