5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide

C22H22N6O4 — CID 78868508

IUPAC5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(CN3CCCC3=O)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N6O4/c1-15-21(24-25-27(15)18-7-3-8-19(12-18)28(31)32)22(30)23-13-16-5-2-6-17(11-16)14-26-10-4-9-20(26)29/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,23,30)
InChIKeyNWIODEKQVRETSB-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.54
Rot. Bonds7

About 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide

5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 78868508) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide
PubChem CID78868508
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(CN3CCCC3=O)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N6O4/c1-15-21(24-25-27(15)18-7-3-8-19(12-18)28(31)32)22(30)23-13-16-5-2-6-17(11-16)14-26-10-4-9-20(26)29/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,23,30)
InChIKeyNWIODEKQVRETSB-UHFFFAOYSA-N
XLogP2.54
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55855415
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide
CID 55953271
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 78884283
N-[(6-cyclopentyloxy-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55802000
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide (CID 78868508) is 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide is Cc1c(C(=O)NCc2cccc(CN3CCCC3=O)c2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide?
The InChIKey is NWIODEKQVRETSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-15-21(24-25-27(15)18-7-3-8-19(12-18)28(31)32)22(30)23-13-16-5-2-6-17(11-16)14-26-10-4-9-20(26)29/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,23,30).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 78868508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).