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

C22H21N5O4 — CID 56524367

IUPAC4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3ccc(CN4C(=O)CCC4=O)cc3)n2)cc1
InChIInChI=1S/C22H21N5O4/c1-31-17-8-6-15(7-9-17)21-24-18(25-26-21)12-23-22(30)16-4-2-14(3-5-16)13-27-19(28)10-11-20(27)29/h2-9H,10-13H2,1H3,(H,23,30)(H,24,25,26)
InChIKeyIBNSSQUQVHJRGV-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.06
Rot. Bonds7

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

4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 56524367) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID56524367
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3ccc(CN4C(=O)CCC4=O)cc3)n2)cc1
InChIInChI=1S/C22H21N5O4/c1-31-17-8-6-15(7-9-17)21-24-18(25-26-21)12-23-22(30)16-4-2-14(3-5-16)13-27-19(28)10-11-20(27)29/h2-9H,10-13H2,1H3,(H,23,30)(H,24,25,26)
InChIKeyIBNSSQUQVHJRGV-UHFFFAOYSA-N
XLogP2.06
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
4-(diethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524736
4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
CID 56524620
4-chloro-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 56524417
N-[(4-methoxyphenyl)methyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 53023090
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
1-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 119319187
4-(benzimidazol-1-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56523639
2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524643
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524002

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 56524367) is 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is COc1ccc(-c2n[nH]c(CNC(=O)c3ccc(CN4C(=O)CCC4=O)cc3)n2)cc1.
What is the InChIKey of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is IBNSSQUQVHJRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-31-17-8-6-15(7-9-17)21-24-18(25-26-21)12-23-22(30)16-4-2-14(3-5-16)13-27-19(28)10-11-20(27)29/h2-9H,10-13H2,1H3,(H,23,30)(H,24,25,26).
What are the key properties of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 419.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 56524367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).