(5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one

C24H18FN3O3 — CID 155808133

IUPAC(5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(C(=O)N2NC(=O)/C(=C/c3ccccc3F)N=C2c2ccccc2)cc1
InChIInChI=1S/C24H18FN3O3/c1-31-19-13-11-17(12-14-19)24(30)28-22(16-7-3-2-4-8-16)26-21(23(29)27-28)15-18-9-5-6-10-20(18)25/h2-15H,1H3,(H,27,29)/b21-15-
InChIKeyRUMGVTGEJZEXGT-QNGOZBTKSA-N
MW415.42 g/mol
LogP3.81
Rot. Bonds4

About (5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one

(5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one (PubChem CID 155808133) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is (5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
PubChem CID155808133
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC Name(5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(C(=O)N2NC(=O)/C(=C/c3ccccc3F)N=C2c2ccccc2)cc1
InChIInChI=1S/C24H18FN3O3/c1-31-19-13-11-17(12-14-19)24(30)28-22(16-7-3-2-4-8-16)26-21(23(29)27-28)15-18-9-5-6-10-20(18)25/h2-15H,1H3,(H,27,29)/b21-15-
InChIKeyRUMGVTGEJZEXGT-QNGOZBTKSA-N
XLogP3.81
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.81
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 (5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
The IUPAC name of (5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one (CID 155808133) is (5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for (5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
The canonical SMILES for (5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one is COc1ccc(C(=O)N2NC(=O)/C(=C/c3ccccc3F)N=C2c2ccccc2)cc1.
What is the InChIKey of (5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
The InChIKey is RUMGVTGEJZEXGT-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H18FN3O3/c1-31-19-13-11-17(12-14-19)24(30)28-22(16-7-3-2-4-8-16)26-21(23(29)27-28)15-18-9-5-6-10-20(18)25/h2-15H,1H3,(H,27,29)/b21-15-.
What are the key properties of (5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one has a molecular weight of 415.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 155808133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).