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

C25H22N4O2 — CID 46935240

IUPAC(5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
SMILESCN(C)c1ccc(/C=C2/N=C(c3ccccc3)N(C(=O)c3ccccc3)NC2=O)cc1
InChIInChI=1S/C25H22N4O2/c1-28(2)21-15-13-18(14-16-21)17-22-24(30)27-29(25(31)20-11-7-4-8-12-20)23(26-22)19-9-5-3-6-10-19/h3-17H,1-2H3,(H,27,30)/b22-17+
InChIKeyJQMSVSGCOCGTGW-OQKWZONESA-N
MW410.48 g/mol
LogP3.73
Rot. Bonds4

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

(5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one (PubChem CID 46935240) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
PubChem CID46935240
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name(5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
SMILESCN(C)c1ccc(/C=C2/N=C(c3ccccc3)N(C(=O)c3ccccc3)NC2=O)cc1
InChIInChI=1S/C25H22N4O2/c1-28(2)21-15-13-18(14-16-21)17-22-24(30)27-29(25(31)20-11-7-4-8-12-20)23(26-22)19-9-5-3-6-10-19/h3-17H,1-2H3,(H,27,30)/b22-17+
InChIKeyJQMSVSGCOCGTGW-OQKWZONESA-N
XLogP3.73
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_six_het_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-benzylidene-6-oxo-3-phenyl-1H-1,2,4-triazine-2-carboxamide
CID 139227892
(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 46934668
(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)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-phenylimidazol-4-one
CID 46898573
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 155808133
(5Z)-3-[4-benzoyl-2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one
CID 5471575
2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide
CID 6294282
(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
N-[4-[[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]sulfamoyl]phenyl]acetamide
CID 6979157
(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
(3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one
CID 135884148

Frequently Asked Questions

What is the IUPAC name of (5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one?
The IUPAC name of (5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one (CID 46935240) is (5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for (5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one?
The canonical SMILES for (5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one is CN(C)c1ccc(/C=C2/N=C(c3ccccc3)N(C(=O)c3ccccc3)NC2=O)cc1.
What is the InChIKey of (5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one?
The InChIKey is JQMSVSGCOCGTGW-OQKWZONESA-N. The full InChI is InChI=1S/C25H22N4O2/c1-28(2)21-15-13-18(14-16-21)17-22-24(30)27-29(25(31)20-11-7-4-8-12-20)23(26-22)19-9-5-3-6-10-19/h3-17H,1-2H3,(H,27,30)/b22-17+.
What are the key properties of (5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one?
(5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one has a molecular weight of 410.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 46935240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).