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

C21H15ClN4O — CID 126963297

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
SMILESO=C1NN(c2ccccc2)C(c2cccnc2)=N/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O/c22-17-10-8-15(9-11-17)13-19-21(27)25-26(18-6-2-1-3-7-18)20(24-19)16-5-4-12-23-14-16/h1-14H,(H,25,27)/b19-13+
InChIKeyIUWJHUYCISYQCS-CPNJWEJPSA-N
MW374.83 g/mol
LogP4.07
Rot. Bonds3

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

(5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one (PubChem CID 126963297) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
PubChem CID126963297
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
SMILESO=C1NN(c2ccccc2)C(c2cccnc2)=N/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O/c22-17-10-8-15(9-11-17)13-19-21(27)25-26(18-6-2-1-3-7-18)20(24-19)16-5-4-12-23-14-16/h1-14H,(H,25,27)/b19-13+
InChIKeyIUWJHUYCISYQCS-CPNJWEJPSA-N
XLogP4.07
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Benzylidene-2-phenyl-3-(pyridin-3-yl)-1,2-dihydro-1,2,4-triazin-6(5H)-one (IVa)
CID 126963296
5-(4-(Dimethylamino) benzylidene)-2-phenyl-3-(pyridin-3-yl)-1,2-dihydro-1,2,4-triazin-6(5H)-one (IVe)
CID 126963300
2-Phenyl-3-(pyridin-3-yl)-5-(pyridin-3-ylmethylene)-1,2-dihydro-1,2,4-triazin-6(5H)-one (IVg)
CID 126963302
N-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]pyridine-4-carboxamide
CID 44415823
(Z)-4-(2-(2-chlorophenyl)hydrazono)-3-(pyridin-3-yl)-1H-pyrazol-5(4H)-one
CID 135976615
3-(3,4-dichlorophenyl)-5-[3-(pyridin-3-yl)phenyl]-2-(trifluoromethyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
CID 118545049
3-(4-chlorophenyl)-5-[3-(6-methylpyridin-3-yl)phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192822
1H,7H-Pyrazolo(1,5-a)pyrimidin-7-one, 1-(3-chlorophenyl)-5-(2-(3-pyridyl)ethenyl)-, (E)-
CID 13232082
2-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3(4H)-yl]nicotinamide
CID 12004844
(5E)-5-[(2,4-dichlorophenyl)methylidene]-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one
CID 60150626
(5E)-5-[(4-chlorophenyl)methylidene]-2-methyl-3-(pyridin-4-ylmethyl)imidazol-4-one
CID 60150627
3-(4-chlorophenyl)-2-methyl-5-(3-pyridin-3-ylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192843

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one (CID 126963297) is (5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one is O=C1NN(c2ccccc2)C(c2cccnc2)=N/C1=C/c1ccc(Cl)cc1.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The InChIKey is IUWJHUYCISYQCS-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H15ClN4O/c22-17-10-8-15(9-11-17)13-19-21(27)25-26(18-6-2-1-3-7-18)20(24-19)16-5-4-12-23-14-16/h1-14H,(H,25,27)/b19-13+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
(5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one has a molecular weight of 374.83 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 126963297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).