3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

C26H21N5O3 — CID 60592964

IUPAC3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCC(NC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C26H21N5O3/c1-17(19-9-11-21(12-10-19)31-16-27-15-28-31)29-24(32)20-6-4-5-18(13-20)14-30-25(33)22-7-2-3-8-23(22)26(30)34/h2-13,15-17H,14H2,1H3,(H,29,32)
InChIKeyINNSOOVXCLRMCQ-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.55
Rot. Bonds6

About 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 60592964) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID60592964
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCC(NC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C26H21N5O3/c1-17(19-9-11-21(12-10-19)31-16-27-15-28-31)29-24(32)20-6-4-5-18(13-20)14-30-25(33)22-7-2-3-8-23(22)26(30)34/h2-13,15-17H,14H2,1H3,(H,29,32)
InChIKeyINNSOOVXCLRMCQ-UHFFFAOYSA-N
XLogP3.55
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9218396
2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide
CID 39964916
3-phenoxy-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582876
3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
1-methyl-2-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 35710633
3-[(3-methylphenyl)methoxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 134037268
1-benzyl-6-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridazine-3-carboxamide
CID 17443641
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 9482018
N-[(2R)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]benzamide
CID 25496868
3-[ethyl(phenyl)sulfamoyl]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 25383114
N-[1-(2,4-difluorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 112763749
N-[3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 55633487

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 60592964) is 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is CC(NC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is INNSOOVXCLRMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-17(19-9-11-21(12-10-19)31-16-27-15-28-31)29-24(32)20-6-4-5-18(13-20)14-30-25(33)22-7-2-3-8-23(22)26(30)34/h2-13,15-17H,14H2,1H3,(H,29,32).
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 451.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 60592964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).