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

C6H9N3O3 — CID 107410224

IUPAC4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESO=C(O)CCCn1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c10-5(11)2-1-3-9-4-7-8-6(9)12/h4H,1-3H2,(H,8,12)(H,10,11)
InChIKeyZUIQICCUUKQVSZ-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.56
Rot. Bonds4

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

4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (PubChem CID 107410224) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
PubChem CID107410224
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESO=C(O)CCCn1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c10-5(11)2-1-3-9-4-7-8-6(9)12/h4H,1-3H2,(H,8,12)(H,10,11)
InChIKeyZUIQICCUUKQVSZ-UHFFFAOYSA-N
XLogP-0.56
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (CID 107410224) is 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is O=C(O)CCCn1cn[nH]c1=O.
What is the InChIKey of 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is ZUIQICCUUKQVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c10-5(11)2-1-3-9-4-7-8-6(9)12/h4H,1-3H2,(H,8,12)(H,10,11).
What are the key properties of 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid has a molecular weight of 171.16 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is sourced from PubChem (CID 107410224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).