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

C6H9N3O3 — CID 107410255

IUPAC3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-4(2-5(10)11)9-3-7-8-6(9)12/h3-4H,2H2,1H3,(H,8,12)(H,10,11)
InChIKeyHEVFLZIWOVDZDY-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.39
Rot. Bonds3

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

3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (PubChem CID 107410255) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
PubChem CID107410255
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-4(2-5(10)11)9-3-7-8-6(9)12/h3-4H,2H2,1H3,(H,8,12)(H,10,11)
InChIKeyHEVFLZIWOVDZDY-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-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410220
3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410223
4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410224
2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410257
2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410297
4-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410326
3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410341
3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410346
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410347
2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410349
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (CID 107410255) is 3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is CC(CC(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is HEVFLZIWOVDZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-4(2-5(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 3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
3-(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 3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is sourced from PubChem (CID 107410255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).