(5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one

C30H25ClN6O — CID 10436722

About (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one

(5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one (PubChem CID 10436722) has the molecular formula C30H25ClN6O and a molecular weight of 521.02 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one
• PubChem CID: 10436722
• Molecular Formula: C30H25ClN6O
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.18
• IUPAC Name: (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one
• SMILES: Cc1nnc(N2C(=O)/C(=C\c3ccc(Cl)cc3)N=C2c2ccccc2)nc1/C=C/c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H25ClN6O/c1-20-26(18-13-21-11-16-25(17-12-21)36(2)3)33-30(35-34-20)37-28(23-7-5-4-6-8-23)32-27(29(37)38)19-22-9-14-24(31)15-10-22/h4-19H,1-3H3/b18-13+,27-19+
• InChIKey: PRXJMHYXKARHIA-VSEUVJPWSA-N
• XLogP: 5.90
• TPSA: 74.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one?

The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one (CID 10436722) is (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one.

What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one?

The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one is Cc1nnc(N2C(=O)/C(=C\c3ccc(Cl)cc3)N=C2c2ccccc2)nc1/C=C/c1ccc(N(C)C)cc1.

What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one?

The InChIKey is PRXJMHYXKARHIA-VSEUVJPWSA-N. The full InChI is InChI=1S/C30H25ClN6O/c1-20-26(18-13-21-11-16-25(17-12-21)36(2)3)33-30(35-34-20)37-28(23-7-5-4-6-8-23)32-27(29(37)38)19-22-9-14-24(31)15-10-22/h4-19H,1-3H3/b18-13+,27-19+.

What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one?

(5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one has a molecular weight of 521.02 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-2-phenylimidazol-4-one is sourced from PubChem (CID 10436722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).