2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one

C10H8N4O3 — CID 166935910

IUPAC2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one
SMILESO=C1c2cc(-n3cn[nH]c3=O)ccc2CN1O
InChIInChI=1S/C10H8N4O3/c15-9-8-3-7(13-5-11-12-10(13)16)2-1-6(8)4-14(9)17/h1-3,5,17H,4H2,(H,12,16)
InChIKeyWAMOWHSBNFJPQX-UHFFFAOYSA-N
MW232.20 g/mol
LogP-0.09
Rot. Bonds1

About 2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one

2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one (PubChem CID 166935910) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one
PubChem CID166935910
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one
SMILESO=C1c2cc(-n3cn[nH]c3=O)ccc2CN1O
InChIInChI=1S/C10H8N4O3/c15-9-8-3-7(13-5-11-12-10(13)16)2-1-6(8)4-14(9)17/h1-3,5,17H,4H2,(H,12,16)
InChIKeyWAMOWHSBNFJPQX-UHFFFAOYSA-N
XLogP-0.09
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one?
The IUPAC name of 2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one (CID 166935910) is 2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one is O=C1c2cc(-n3cn[nH]c3=O)ccc2CN1O.
What is the InChIKey of 2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one?
The InChIKey is WAMOWHSBNFJPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c15-9-8-3-7(13-5-11-12-10(13)16)2-1-6(8)4-14(9)17/h1-3,5,17H,4H2,(H,12,16).
What are the key properties of 2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one?
2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one has a molecular weight of 232.20 g/mol, XLogP of -0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 166935910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).