[1,2,4]triazolo[4,3-b]isoindol-5-one

C9H5N3O — CID 123828894

IUPAC[1,2,4]triazolo[4,3-b]isoindol-5-one
SMILESO=C1c2ccccc2-c2nncn21
InChIInChI=1S/C9H5N3O/c13-9-7-4-2-1-3-6(7)8-11-10-5-12(8)9/h1-5H
InChIKeySLNMUELXIWFUSA-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.95
Rot. Bonds

About [1,2,4]triazolo[4,3-b]isoindol-5-one

[1,2,4]triazolo[4,3-b]isoindol-5-one (PubChem CID 123828894) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is [1,2,4]triazolo[4,3-b]isoindol-5-one.

Molecular Properties

Compound Name[1,2,4]triazolo[4,3-b]isoindol-5-one
PubChem CID123828894
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name[1,2,4]triazolo[4,3-b]isoindol-5-one
SMILESO=C1c2ccccc2-c2nncn21
InChIInChI=1S/C9H5N3O/c13-9-7-4-2-1-3-6(7)8-11-10-5-12(8)9/h1-5H
InChIKeySLNMUELXIWFUSA-UHFFFAOYSA-N
XLogP0.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,2,4]triazolo[4,3-b]isoindol-5-one?
The IUPAC name of [1,2,4]triazolo[4,3-b]isoindol-5-one (CID 123828894) is [1,2,4]triazolo[4,3-b]isoindol-5-one.
What is the SMILES notation for [1,2,4]triazolo[4,3-b]isoindol-5-one?
The canonical SMILES for [1,2,4]triazolo[4,3-b]isoindol-5-one is O=C1c2ccccc2-c2nncn21.
What is the InChIKey of [1,2,4]triazolo[4,3-b]isoindol-5-one?
The InChIKey is SLNMUELXIWFUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c13-9-7-4-2-1-3-6(7)8-11-10-5-12(8)9/h1-5H.
What are the key properties of [1,2,4]triazolo[4,3-b]isoindol-5-one?
[1,2,4]triazolo[4,3-b]isoindol-5-one has a molecular weight of 171.16 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,4]triazolo[4,3-b]isoindol-5-one is sourced from PubChem (CID 123828894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).