4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide

C25H19N5O3 — CID 36861383

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccc(-c2nc(NC(=O)c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)n[nH]2)cc1
InChIInChI=1S/C25H19N5O3/c1-15-6-10-17(11-7-15)21-26-25(29-28-21)27-22(31)18-12-8-16(9-13-18)14-30-23(32)19-4-2-3-5-20(19)24(30)33/h2-13H,14H2,1H3,(H2,26,27,28,29,31)
InChIKeyGBIMOUHBVCTEME-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.83
Rot. Bonds5

About 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide

4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 36861383) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID36861383
Molecular FormulaC25H19N5O3
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccc(-c2nc(NC(=O)c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)n[nH]2)cc1
InChIInChI=1S/C25H19N5O3/c1-15-6-10-17(11-7-15)21-26-25(29-28-21)27-22(31)18-12-8-16(9-13-18)14-30-23(32)19-4-2-3-5-20(19)24(30)33/h2-13H,14H2,1H3,(H2,26,27,28,29,31)
InChIKeyGBIMOUHBVCTEME-UHFFFAOYSA-N
XLogP3.83
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]naphthalene-2-carboxamide
CID 9247075
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4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide
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4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-(thiadiazol-4-yl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 36861383) is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide is Cc1ccc(-c2nc(NC(=O)c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)n[nH]2)cc1.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is GBIMOUHBVCTEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3/c1-15-6-10-17(11-7-15)21-26-25(29-28-21)27-22(31)18-12-8-16(9-13-18)14-30-23(32)19-4-2-3-5-20(19)24(30)33/h2-13H,14H2,1H3,(H2,26,27,28,29,31).
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide?
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 437.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 36861383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).