4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide

C22H24N6O3 — CID 3683852

IUPAC4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C22H24N6O3/c1-14(23-25-21(29)16-9-11-17(12-10-16)22(3,4)5)20-15(2)27(26-24-20)18-7-6-8-19(13-18)28(30)31/h6-13H,1-5H3,(H,25,29)
InChIKeyGPWRBNPQCADDLV-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.94
Rot. Bonds5

About 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide

4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide (PubChem CID 3683852) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide
PubChem CID3683852
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C22H24N6O3/c1-14(23-25-21(29)16-9-11-17(12-10-16)22(3,4)5)20-15(2)27(26-24-20)18-7-6-8-19(13-18)28(30)31/h6-13H,1-5H3,(H,25,29)
InChIKeyGPWRBNPQCADDLV-UHFFFAOYSA-N
XLogP3.94
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide
CID 92844358
2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 92844445
2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide
CID 92844081
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3383793
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55783339
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
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 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide (CID 3683852) is 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide is CC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide?
The InChIKey is GPWRBNPQCADDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-14(23-25-21(29)16-9-11-17(12-10-16)22(3,4)5)20-15(2)27(26-24-20)18-7-6-8-19(13-18)28(30)31/h6-13H,1-5H3,(H,25,29).
What are the key properties of 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide?
4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide has a molecular weight of 420.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide is sourced from PubChem (CID 3683852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).