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

C17H12N4O2 — CID 155919969

IUPAC2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
SMILESCc1ccc(-c2nc(N3C(=O)c4ccccc4C3=O)n[nH]2)cc1
InChIInChI=1S/C17H12N4O2/c1-10-6-8-11(9-7-10)14-18-17(20-19-14)21-15(22)12-4-2-3-5-13(12)16(21)23/h2-9H,1H3,(H,18,19,20)
InChIKeyQBRMRAQUFNUYKO-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.58
Rot. Bonds2

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

2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione (PubChem CID 155919969) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
PubChem CID155919969
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
SMILESCc1ccc(-c2nc(N3C(=O)c4ccccc4C3=O)n[nH]2)cc1
InChIInChI=1S/C17H12N4O2/c1-10-6-8-11(9-7-10)14-18-17(20-19-14)21-15(22)12-4-2-3-5-13(12)16(21)23/h2-9H,1H3,(H,18,19,20)
InChIKeyQBRMRAQUFNUYKO-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione (CID 155919969) is 2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione is Cc1ccc(-c2nc(N3C(=O)c4ccccc4C3=O)n[nH]2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The InChIKey is QBRMRAQUFNUYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-10-6-8-11(9-7-10)14-18-17(20-19-14)21-15(22)12-4-2-3-5-13(12)16(21)23/h2-9H,1H3,(H,18,19,20).
What are the key properties of 2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
2-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]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-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 155919969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).