N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C24H22N6O5 — CID 55886933

IUPACN-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCOc1ccc(Oc2cc(CNC(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)ccn2)cc1
InChIInChI=1S/C24H22N6O5/c1-3-34-20-7-9-21(10-8-20)35-22-13-17(11-12-25-22)15-26-24(31)23-16(2)29(28-27-23)18-5-4-6-19(14-18)30(32)33/h4-14H,3,15H2,1-2H3,(H,26,31)
InChIKeyGNHOHIJNRFMDSN-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.00
Rot. Bonds9

About N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55886933) has the molecular formula C24H22N6O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55886933
Molecular FormulaC24H22N6O5
Molecular Weight474.48 g/mol
Exact Mass474.17
IUPAC NameN-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCOc1ccc(Oc2cc(CNC(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)ccn2)cc1
InChIInChI=1S/C24H22N6O5/c1-3-34-20-7-9-21(10-8-20)35-22-13-17(11-12-25-22)15-26-24(31)23-16(2)29(28-27-23)18-5-4-6-19(14-18)30(32)33/h4-14H,3,15H2,1-2H3,(H,26,31)
InChIKeyGNHOHIJNRFMDSN-UHFFFAOYSA-N
XLogP4.00
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797012
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-[(6-cyclopentyloxy-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55802000
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide
CID 55953271
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55855415
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55608792
1-(2-methoxyphenyl)-5-methyl-N-[(2-phenoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 47036917
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide
CID 78868508
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55886933) is N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is CCOc1ccc(Oc2cc(CNC(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)ccn2)cc1.
What is the InChIKey of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is GNHOHIJNRFMDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O5/c1-3-34-20-7-9-21(10-8-20)35-22-13-17(11-12-25-22)15-26-24(31)23-16(2)29(28-27-23)18-5-4-6-19(14-18)30(32)33/h4-14H,3,15H2,1-2H3,(H,26,31).
What are the key properties of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 474.48 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55886933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).