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

C25H18N4O3 — CID 21496129

IUPAC2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
SMILESCc1nnc(CN2C(=O)c3ccccc3C2=O)n1-c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C25H18N4O3/c1-16-26-27-22(15-28-24(31)18-11-5-6-12-19(18)25(28)32)29(16)21-14-8-7-13-20(21)23(30)17-9-3-2-4-10-17/h2-14H,15H2,1H3
InChIKeyQXCYYXZYIAHVTL-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.60
Rot. Bonds5

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

2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione (PubChem CID 21496129) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
PubChem CID21496129
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
SMILESCc1nnc(CN2C(=O)c3ccccc3C2=O)n1-c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C25H18N4O3/c1-16-26-27-22(15-28-24(31)18-11-5-6-12-19(18)25(28)32)29(16)21-14-8-7-13-20(21)23(30)17-9-3-2-4-10-17/h2-14H,15H2,1H3
InChIKeyQXCYYXZYIAHVTL-UHFFFAOYSA-N
XLogP3.60
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione (CID 21496129) is 2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione is Cc1nnc(CN2C(=O)c3ccccc3C2=O)n1-c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is QXCYYXZYIAHVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c1-16-26-27-22(15-28-24(31)18-11-5-6-12-19(18)25(28)32)29(16)21-14-8-7-13-20(21)23(30)17-9-3-2-4-10-17/h2-14H,15H2,1H3.
What are the key properties of 2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 422.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 21496129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).