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

C17H12N4O2 — CID 168516694

IUPAC2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione
SMILESCc1nc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)n[nH]1
InChIInChI=1S/C17H12N4O2/c1-10-18-15(20-19-10)11-5-4-6-12(9-11)21-16(22)13-7-2-3-8-14(13)17(21)23/h2-9H,1H3,(H,18,19,20)
InChIKeyCZENHZCZOLCEQE-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.58
Rot. Bonds2

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

2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione (PubChem CID 168516694) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione
PubChem CID168516694
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione
SMILESCc1nc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)n[nH]1
InChIInChI=1S/C17H12N4O2/c1-10-18-15(20-19-10)11-5-4-6-12(9-11)21-16(22)13-7-2-3-8-14(13)17(21)23/h2-9H,1H3,(H,18,19,20)
InChIKeyCZENHZCZOLCEQE-UHFFFAOYSA-N
XLogP2.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione (CID 168516694) is 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione is Cc1nc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)n[nH]1.
What is the InChIKey of 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione?
The InChIKey is CZENHZCZOLCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-10-18-15(20-19-10)11-5-4-6-12(9-11)21-16(22)13-7-2-3-8-14(13)17(21)23/h2-9H,1H3,(H,18,19,20).
What are the key properties of 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione?
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione has a molecular weight of 304.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).