(5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one

C21H16N4O — CID 126963296

IUPAC(5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
SMILESO=C1NN(c2ccccc2)C(c2cccnc2)=N/C1=C/c1ccccc1
InChIInChI=1S/C21H16N4O/c26-21-19(14-16-8-3-1-4-9-16)23-20(17-10-7-13-22-15-17)25(24-21)18-11-5-2-6-12-18/h1-15H,(H,24,26)/b19-14+
InChIKeyLLGBYQLMKFFCDP-XMHGGMMESA-N
MW340.39 g/mol
LogP3.42
Rot. Bonds3

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

(5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one (PubChem CID 126963296) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
PubChem CID126963296
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name(5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
SMILESO=C1NN(c2ccccc2)C(c2cccnc2)=N/C1=C/c1ccccc1
InChIInChI=1S/C21H16N4O/c26-21-19(14-16-8-3-1-4-9-16)23-20(17-10-7-13-22-15-17)25(24-21)18-11-5-2-6-12-18/h1-15H,(H,24,26)/b19-14+
InChIKeyLLGBYQLMKFFCDP-XMHGGMMESA-N
XLogP3.42
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The IUPAC name of (5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one (CID 126963296) is (5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for (5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The canonical SMILES for (5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one is O=C1NN(c2ccccc2)C(c2cccnc2)=N/C1=C/c1ccccc1.
What is the InChIKey of (5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The InChIKey is LLGBYQLMKFFCDP-XMHGGMMESA-N. The full InChI is InChI=1S/C21H16N4O/c26-21-19(14-16-8-3-1-4-9-16)23-20(17-10-7-13-22-15-17)25(24-21)18-11-5-2-6-12-18/h1-15H,(H,24,26)/b19-14+.
What are the key properties of (5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
(5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one has a molecular weight of 340.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 126963296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).