(5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one

C22H17N3O — CID 6085341

IUPAC(5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one
SMILESO=C1/C(=C\c2ccccc2)N=C(c2ccccc2)NN1c1ccccc1
InChIInChI=1S/C22H17N3O/c26-22-20(16-17-10-4-1-5-11-17)23-21(18-12-6-2-7-13-18)24-25(22)19-14-8-3-9-15-19/h1-16H,(H,23,24)/b20-16+
InChIKeyVGXSTUAMDJLTCR-CAPFRKAQSA-N
MW339.40 g/mol
LogP4.03
Rot. Bonds3

About (5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one

(5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one (PubChem CID 6085341) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is (5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one
PubChem CID6085341
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name(5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one
SMILESO=C1/C(=C\c2ccccc2)N=C(c2ccccc2)NN1c1ccccc1
InChIInChI=1S/C22H17N3O/c26-22-20(16-17-10-4-1-5-11-17)23-21(18-12-6-2-7-13-18)24-25(22)19-14-8-3-9-15-19/h1-16H,(H,23,24)/b20-16+
InChIKeyVGXSTUAMDJLTCR-CAPFRKAQSA-N
XLogP4.03
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,2-dihydro-1,2,4-triazin-6-one
CID 2817107
(4Z)-4-benzylidene-5-oxo-2-phenylimidazole-1-carboxamide
CID 11543853
(5Z)-5-benzylidene-3-phenylimidazol-4-one
CID 102488733
(5E)-5-[(4-chlorophenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
CID 126963297
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
(5Z)-5-benzylidene-2-phenyl-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
CID 46496778
6-[4-(3-oxo-2,4-diphenyl-1H-1,2,4,5-tetrazin-6-yl)phenyl]-2,4-diphenyl-1H-1,2,4,5-tetrazin-3-one
CID 102052549
3-benzyl-5-[(4-fluorophenyl)methylidene]-2-phenylimidazol-4-one
CID 1047059
(5E)-5-benzylidene-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 682030

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one?
The IUPAC name of (5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one (CID 6085341) is (5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one.
What is the SMILES notation for (5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one?
The canonical SMILES for (5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one is O=C1/C(=C\c2ccccc2)N=C(c2ccccc2)NN1c1ccccc1.
What is the InChIKey of (5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one?
The InChIKey is VGXSTUAMDJLTCR-CAPFRKAQSA-N. The full InChI is InChI=1S/C22H17N3O/c26-22-20(16-17-10-4-1-5-11-17)23-21(18-12-6-2-7-13-18)24-25(22)19-14-8-3-9-15-19/h1-16H,(H,23,24)/b20-16+.
What are the key properties of (5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one?
(5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one has a molecular weight of 339.40 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one is sourced from PubChem (CID 6085341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).