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

C21H16N4O2 — CID 126963298

IUPAC(5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
SMILESO=C1NN(c2ccccc2)C(c2cccnc2)=N/C1=C/c1ccc(O)cc1
InChIInChI=1S/C21H16N4O2/c26-18-10-8-15(9-11-18)13-19-21(27)24-25(17-6-2-1-3-7-17)20(23-19)16-5-4-12-22-14-16/h1-14,26H,(H,24,27)/b19-13+
InChIKeySSWHBHQMBBUPRN-CPNJWEJPSA-N
MW356.39 g/mol
LogP3.13
Rot. Bonds3

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

(5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one (PubChem CID 126963298) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
PubChem CID126963298
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name(5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
SMILESO=C1NN(c2ccccc2)C(c2cccnc2)=N/C1=C/c1ccc(O)cc1
InChIInChI=1S/C21H16N4O2/c26-18-10-8-15(9-11-18)13-19-21(27)24-25(17-6-2-1-3-7-17)20(23-19)16-5-4-12-22-14-16/h1-14,26H,(H,24,27)/b19-13+
InChIKeySSWHBHQMBBUPRN-CPNJWEJPSA-N
XLogP3.13
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The IUPAC name of (5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one (CID 126963298) is (5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for (5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The canonical SMILES for (5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one is O=C1NN(c2ccccc2)C(c2cccnc2)=N/C1=C/c1ccc(O)cc1.
What is the InChIKey of (5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The InChIKey is SSWHBHQMBBUPRN-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H16N4O2/c26-18-10-8-15(9-11-18)13-19-21(27)24-25(17-6-2-1-3-7-17)20(23-19)16-5-4-12-22-14-16/h1-14,26H,(H,24,27)/b19-13+.
What are the key properties of (5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one has a molecular weight of 356.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 126963298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).