2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione

C16H10N4O2 — CID 168517326

IUPAC2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccccc1-c1ncn[nH]1
InChIInChI=1S/C16H10N4O2/c21-15-10-5-1-2-6-11(10)16(22)20(15)13-8-4-3-7-12(13)14-17-9-18-19-14/h1-9H,(H,17,18,19)
InChIKeyICCLEJAFSXFOHX-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.27
Rot. Bonds2

About 2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione

2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione (PubChem CID 168517326) has the molecular formula C16H10N4O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione
PubChem CID168517326
Molecular FormulaC16H10N4O2
Molecular Weight290.28 g/mol
Exact Mass290.08
IUPAC Name2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccccc1-c1ncn[nH]1
InChIInChI=1S/C16H10N4O2/c21-15-10-5-1-2-6-11(10)16(22)20(15)13-8-4-3-7-12(13)14-17-9-18-19-14/h1-9H,(H,17,18,19)
InChIKeyICCLEJAFSXFOHX-UHFFFAOYSA-N
XLogP2.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044
5-(2-phenylphenyl)-1H-1,2,4-triazole
CID 141114745
5-[2-[(4R)-4-methyl-3-phenylimidazolidin-1-yl]phenyl]-1H-1,2,4-triazole
CID 130387269
2-(2-aminophenyl)isoindole-1,3-dione;hydrate
CID 45045681
2-pyrimidin-2-ylisoindole-1,3-dione
CID 660266
2-(1,3-dioxoisoindol-4-yl)isoindole-1,3-dione
CID 13202311
2-(4-fluoro-1H-indazol-5-yl)isoindole-1,3-dione
CID 168518045
2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione
CID 168516856
2-[2-(difluoromethyl)phenyl]isoindole-1,3-dione
CID 168518946
2-[2-(5-nitro-2-pyridinyl)phenyl]isoindole-1,3-dione
CID 132602346
2-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)isoindole-1,3-dione
CID 168517670
2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]isoindole-1,3-dione
CID 168516715

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione (CID 168517326) is 2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccccc1-c1ncn[nH]1.
What is the InChIKey of 2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione?
The InChIKey is ICCLEJAFSXFOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2/c21-15-10-5-1-2-6-11(10)16(22)20(15)13-8-4-3-7-12(13)14-17-9-18-19-14/h1-9H,(H,17,18,19).
What are the key properties of 2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione?
2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione has a molecular weight of 290.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).