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

C7H9N3O3 — CID 107410388

IUPAC1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2cn[nH]c2=O)CCC1
InChIInChI=1S/C7H9N3O3/c11-5(12)7(2-1-3-7)10-4-8-9-6(10)13/h4H,1-3H2,(H,9,13)(H,11,12)
InChIKeyFGZXRIGBPQQWIZ-UHFFFAOYSA-N
MW183.17 g/mol
LogP-0.46
Rot. Bonds2

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

1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid (PubChem CID 107410388) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid
PubChem CID107410388
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2cn[nH]c2=O)CCC1
InChIInChI=1S/C7H9N3O3/c11-5(12)7(2-1-3-7)10-4-8-9-6(10)13/h4H,1-3H2,(H,9,13)(H,11,12)
InChIKeyFGZXRIGBPQQWIZ-UHFFFAOYSA-N
XLogP-0.46
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410217
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410229
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)pentanoic acid
CID 107410263
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopentane-1-carboxylic acid
CID 107410282
2-cyclopropyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410298
2-cyclopropyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410339
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid
CID 107410354
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410373
2-ethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410374
2-cyclobutyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 131001707
(1s,3s)-3-(5-Oxo-4,5-dihydro-1h-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid
CID 164653022

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid (CID 107410388) is 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(n2cn[nH]c2=O)CCC1.
What is the InChIKey of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid?
The InChIKey is FGZXRIGBPQQWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c11-5(12)7(2-1-3-7)10-4-8-9-6(10)13/h4H,1-3H2,(H,9,13)(H,11,12).
What are the key properties of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid?
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid has a molecular weight of 183.17 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 107410388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).