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

C23H21N5O — CID 126963300

IUPAC(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
SMILESCN(C)c1ccc(/C=C2/N=C(c3cccnc3)N(c3ccccc3)NC2=O)cc1
InChIInChI=1S/C23H21N5O/c1-27(2)19-12-10-17(11-13-19)15-21-23(29)26-28(20-8-4-3-5-9-20)22(25-21)18-7-6-14-24-16-18/h3-16H,1-2H3,(H,26,29)/b21-15+
InChIKeyZCBORCZXIYDHAE-RCCKNPSSSA-N
MW383.46 g/mol
LogP3.49
Rot. Bonds4

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

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one (PubChem CID 126963300) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
PubChem CID126963300
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
SMILESCN(C)c1ccc(/C=C2/N=C(c3cccnc3)N(c3ccccc3)NC2=O)cc1
InChIInChI=1S/C23H21N5O/c1-27(2)19-12-10-17(11-13-19)15-21-23(29)26-28(20-8-4-3-5-9-20)22(25-21)18-7-6-14-24-16-18/h3-16H,1-2H3,(H,26,29)/b21-15+
InChIKeyZCBORCZXIYDHAE-RCCKNPSSSA-N
XLogP3.49
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one with MolForge

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Related Compounds

Isonicotinic acid (4-diethylamino-benzylidene)-hydrazide
CID 6870299
5-methyl-2-phenyl-3-piperidin-1-yl-6-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134347305
1,2-Dihydro-1,5-diphenyl-2-(3-(4-(2-pyridinyl)-1-piperazinyl)propyl)-3H-pyrazol-3-one
CID 65642
5-Benzylidene-2-phenyl-3-(pyridin-3-yl)-1,2-dihydro-1,2,4-triazin-6(5H)-one (IVa)
CID 126963296
5-(4-Chlorobenzylidene)-2-phenyl-3-(pyridin-3-yl)-1,2-dihydro-1,2,4-triazin-6(5H)-one (IVb)
CID 126963297
2-Phenyl-3-(pyridin-3-yl)-5-(pyridin-3-ylmethylene)-1,2-dihydro-1,2,4-triazin-6(5H)-one (IVg)
CID 126963302
3-methyl-1-(4-methylphenyl)-4-{(E)-[(5-methylpyridin-2-yl)imino]methyl}-1H-pyrazol-5-ol
CID 914537
(Z)-3-methyl-4-(((pyridin-4-ylmethyl)amino)methylene)-1-(p-tolyl)-1H-pyrazol-5(4H)-one
CID 930114
1-(2-{2-[4-(Dimethylamino)benzylidene]hydrazino}-2-oxoethyl)pyridinium
CID 16447883
3-Benzyl-2-(3-phenylpropyl)-6-pyridin-4-ylpyrimidin-4-one
CID 10110392
N-benzyl-7-oxo-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 16734329
6-Benzyl-2-(pyridin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ol
CID 136731142

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one (CID 126963300) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one is CN(C)c1ccc(/C=C2/N=C(c3cccnc3)N(c3ccccc3)NC2=O)cc1.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The InChIKey is ZCBORCZXIYDHAE-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H21N5O/c1-27(2)19-12-10-17(11-13-19)15-21-23(29)26-28(20-8-4-3-5-9-20)22(25-21)18-7-6-14-24-16-18/h3-16H,1-2H3,(H,26,29)/b21-15+.
What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one has a molecular weight of 383.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 126963300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).