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

C24H18BrN3O3 — CID 155814411

IUPAC(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(C(=O)N2NC(=O)/C(=C/c3ccc(Br)cc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C24H18BrN3O3/c1-31-20-13-9-18(10-14-20)24(30)28-22(17-5-3-2-4-6-17)26-21(23(29)27-28)15-16-7-11-19(25)12-8-16/h2-15H,1H3,(H,27,29)/b21-15-
InChIKeyDMRKQOROLLVFCC-QNGOZBTKSA-N
MW476.33 g/mol
LogP4.43
Rot. Bonds4

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

(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one (PubChem CID 155814411) has the molecular formula C24H18BrN3O3 and a molecular weight of 476.33 g/mol. Its IUPAC name is (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
PubChem CID155814411
Molecular FormulaC24H18BrN3O3
Molecular Weight476.33 g/mol
Exact Mass475.05
IUPAC Name(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(C(=O)N2NC(=O)/C(=C/c3ccc(Br)cc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C24H18BrN3O3/c1-31-20-13-9-18(10-14-20)24(30)28-22(17-5-3-2-4-6-17)26-21(23(29)27-28)15-16-7-11-19(25)12-8-16/h2-15H,1H3,(H,27,29)/b21-15-
InChIKeyDMRKQOROLLVFCC-QNGOZBTKSA-N
XLogP4.43
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 54.43
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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Related Compounds

(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 46934668
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 155808133
(5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
CID 46935240
(5Z)-5-benzylidene-6-oxo-3-phenyl-1H-1,2,4-triazine-2-carboxamide
CID 139227892
(5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
CID 155809565
(5E)-3-(4-methoxyanilino)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1273965
5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,2-dihydro-1,2,4-triazin-6-one
CID 2817107
(5E)-3-[(E)-benzylideneamino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 177408964
5-[(4-hydroxyphenyl)methylidene]-3-(4-methoxyanilino)-2-phenylimidazol-4-one
CID 1275583
(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 71677195
(5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one
CID 99668741
(5Z)-3-(2-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1275103

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
The IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one (CID 155814411) is (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
The canonical SMILES for (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one is COc1ccc(C(=O)N2NC(=O)/C(=C/c3ccc(Br)cc3)N=C2c2ccccc2)cc1.
What is the InChIKey of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
The InChIKey is DMRKQOROLLVFCC-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H18BrN3O3/c1-31-20-13-9-18(10-14-20)24(30)28-22(17-5-3-2-4-6-17)26-21(23(29)27-28)15-16-7-11-19(25)12-8-16/h2-15H,1H3,(H,27,29)/b21-15-.
What are the key properties of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one?
(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one has a molecular weight of 476.33 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 155814411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).