N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide

C24H21N5O4 — CID 1029256

IUPACN-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
SMILESCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C24H21N5O4/c1-3-33-24-26-22(21-10-5-4-7-16(21)2)28(27-24)19-13-11-18(12-14-19)25-23(30)17-8-6-9-20(15-17)29(31)32/h4-15H,3H2,1-2H3,(H,25,30)
InChIKeyCWUMPWDBTAGCFN-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.80
Rot. Bonds7

About N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide

N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 1029256) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
PubChem CID1029256
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC NameN-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
SMILESCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C24H21N5O4/c1-3-33-24-26-22(21-10-5-4-7-16(21)2)28(27-24)19-13-11-18(12-14-19)25-23(30)17-8-6-9-20(15-17)29(31)32/h4-15H,3H2,1-2H3,(H,25,30)
InChIKeyCWUMPWDBTAGCFN-UHFFFAOYSA-N
XLogP4.80
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.80
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-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 1027015
3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4049573
3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide
CID 42809835
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 4061544
N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 74827859
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 42775826
3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46123836
4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778395

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide (CID 1029256) is N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide is CCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1.
What is the InChIKey of N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide?
The InChIKey is CWUMPWDBTAGCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-3-33-24-26-22(21-10-5-4-7-16(21)2)28(27-24)19-13-11-18(12-14-19)25-23(30)17-8-6-9-20(15-17)29(31)32/h4-15H,3H2,1-2H3,(H,25,30).
What are the key properties of N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide?
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide has a molecular weight of 443.46 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1029256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).