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

C16H10N4O2 — CID 155919964

IUPAC2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H10N4O2/c21-14-11-8-4-5-9-12(11)15(22)20(14)16-17-13(18-19-16)10-6-2-1-3-7-10/h1-9H,(H,17,18,19)
InChIKeyWSMKZUAWSVSJAX-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.27
Rot. Bonds2

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

2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione (PubChem CID 155919964) has the molecular formula C16H10N4O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
PubChem CID155919964
Molecular FormulaC16H10N4O2
Molecular Weight290.28 g/mol
Exact Mass290.08
IUPAC Name2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H10N4O2/c21-14-11-8-4-5-9-12(11)15(22)20(14)16-17-13(18-19-16)10-6-2-1-3-7-10/h1-9H,(H,17,18,19)
InChIKeyWSMKZUAWSVSJAX-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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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione (CID 155919964) is 2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione?
The InChIKey is WSMKZUAWSVSJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2/c21-14-11-8-4-5-9-12(11)15(22)20(14)16-17-13(18-19-16)10-6-2-1-3-7-10/h1-9H,(H,17,18,19).
What are the key properties of 2-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione?
2-(5-phenyl-1H-1,2,4-triazol-3-yl)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-(5-phenyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155919964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).