(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one

C24H18N4O5 — CID 46934668

IUPAC(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)NC2=O)cc1
InChIInChI=1S/C24H18N4O5/c1-33-20-13-7-16(8-14-20)15-21-23(29)26-27(22(25-21)17-5-3-2-4-6-17)24(30)18-9-11-19(12-10-18)28(31)32/h2-15H,1H3,(H,26,29)/b21-15+
InChIKeyLGYWJSLCHLBJMU-RCCKNPSSSA-N
MW442.43 g/mol
LogP3.58
Rot. Bonds5

About (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one

(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one (PubChem CID 46934668) has the molecular formula C24H18N4O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
PubChem CID46934668
Molecular FormulaC24H18N4O5
Molecular Weight442.43 g/mol
Exact Mass442.13
IUPAC Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)NC2=O)cc1
InChIInChI=1S/C24H18N4O5/c1-33-20-13-7-16(8-14-20)15-21-23(29)26-27(22(25-21)17-5-3-2-4-6-17)24(30)18-9-11-19(12-10-18)28(31)32/h2-15H,1H3,(H,26,29)/b21-15+
InChIKeyLGYWJSLCHLBJMU-RCCKNPSSSA-N
XLogP3.58
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 155814411
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 155808133
(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 71677195
(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(3,5-dinitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 155814010
(5Z)-5-benzylidene-6-oxo-3-phenyl-1H-1,2,4-triazine-2-carboxamide
CID 139227892
(5Z)-3-(4-benzoylphenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 10814340
(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one
CID 46497390
3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 11980224
(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
(5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
CID 155809565
(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 26476277
(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 21233869

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
The IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one (CID 46934668) is (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
The canonical SMILES for (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one is COc1ccc(/C=C2/N=C(c3ccccc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
The InChIKey is LGYWJSLCHLBJMU-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H18N4O5/c1-33-20-13-7-16(8-14-20)15-21-23(29)26-27(22(25-21)17-5-3-2-4-6-17)24(30)18-9-11-19(12-10-18)28(31)32/h2-15H,1H3,(H,26,29)/b21-15+.
What are the key properties of (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one has a molecular weight of 442.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 46934668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).