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

C22H18N4O2 — CID 126963299

IUPAC(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(/C=C2/N=C(c3cccnc3)N(c3ccccc3)NC2=O)cc1
InChIInChI=1S/C22H18N4O2/c1-28-19-11-9-16(10-12-19)14-20-22(27)25-26(18-7-3-2-4-8-18)21(24-20)17-6-5-13-23-15-17/h2-15H,1H3,(H,25,27)/b20-14+
InChIKeyBNAKUNINWOCARC-XSFVSMFZSA-N
MW370.41 g/mol
LogP3.43
Rot. Bonds4

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

(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one (PubChem CID 126963299) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
PubChem CID126963299
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(/C=C2/N=C(c3cccnc3)N(c3ccccc3)NC2=O)cc1
InChIInChI=1S/C22H18N4O2/c1-28-19-11-9-16(10-12-19)14-20-22(27)25-26(18-7-3-2-4-8-18)21(24-20)17-6-5-13-23-15-17/h2-15H,1H3,(H,25,27)/b20-14+
InChIKeyBNAKUNINWOCARC-XSFVSMFZSA-N
XLogP3.43
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one (CID 126963299) is (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The canonical SMILES for (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one is COc1ccc(/C=C2/N=C(c3cccnc3)N(c3ccccc3)NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
The InChIKey is BNAKUNINWOCARC-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-28-19-11-9-16(10-12-19)14-20-22(27)25-26(18-7-3-2-4-8-18)21(24-20)17-6-5-13-23-15-17/h2-15H,1H3,(H,25,27)/b20-14+.
What are the key properties of (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one?
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one has a molecular weight of 370.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenyl-3-pyridin-3-yl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 126963299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).