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

C6H9N3O3 — CID 107410257

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-2-4(5(10)11)9-3-7-8-6(9)12/h3-4H,2H2,1H3,(H,8,12)(H,10,11)
InChIKeyFYHXDXYMUNMEMB-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.39
Rot. Bonds3

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

2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (PubChem CID 107410257) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
PubChem CID107410257
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-2-4(5(10)11)9-3-7-8-6(9)12/h3-4H,2H2,1H3,(H,8,12)(H,10,11)
InChIKeyFYHXDXYMUNMEMB-UHFFFAOYSA-N
XLogP-0.39
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410317
4-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410217
4-methylsulfanyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410218
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)propanoic acid
CID 107410225
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410229
3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410255
2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410258
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
4-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410294
2-cyclopropyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410298

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (CID 107410257) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is CCC(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is FYHXDXYMUNMEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-2-4(5(10)11)9-3-7-8-6(9)12/h3-4H,2H2,1H3,(H,8,12)(H,10,11).
What are the key properties of 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid has a molecular weight of 171.16 g/mol, XLogP of -0.39, 3 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)butanoic acid is sourced from PubChem (CID 107410257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).