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

C7H9N3O3 — CID 164653022

IUPAC3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(n2cn[nH]c2=O)C1
InChIInChI=1S/C7H9N3O3/c11-6(12)4-1-5(2-4)10-3-8-9-7(10)13/h3-5H,1-2H2,(H,9,13)(H,11,12)
InChIKeyRHXYROCONNJTMS-UHFFFAOYSA-N
MW183.17 g/mol
LogP-0.39
Rot. Bonds2

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

3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid (PubChem CID 164653022) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid
PubChem CID164653022
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(n2cn[nH]c2=O)C1
InChIInChI=1S/C7H9N3O3/c11-6(12)4-1-5(2-4)10-3-8-9-7(10)13/h3-5H,1-2H2,(H,9,13)(H,11,12)
InChIKeyRHXYROCONNJTMS-UHFFFAOYSA-N
XLogP-0.39
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 ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid (CID 164653022) is 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid is O=C(O)C1CC(n2cn[nH]c2=O)C1.
What is the InChIKey of 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid?
The InChIKey is RHXYROCONNJTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c11-6(12)4-1-5(2-4)10-3-8-9-7(10)13/h3-5H,1-2H2,(H,9,13)(H,11,12).
What are the key properties of 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid?
3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid has a molecular weight of 183.17 g/mol, XLogP of -0.39, 2 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)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 164653022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).