methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate

C25H17N7O2 — CID 163768871

About methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate

methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate (PubChem CID 163768871) has the molecular formula C25H17N7O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate
• PubChem CID: 163768871
• Molecular Formula: C25H17N7O2
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.14
• IUPAC Name: methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate
• SMILES: [H]/N=C(\O/C=N/[H])c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nnco4)c3)n2)c1
• InChI: InChI=1S/C25H17N7O2/c26-14-33-21(27)17-8-4-9-18(12-17)23-29-22(16-6-2-1-3-7-16)30-24(31-23)19-10-5-11-20(13-19)25-32-28-15-34-25/h1-15,26-27H/b26-14+,27-21-
• InChIKey: MESMDNGVFVKPPJ-XNTQGQOBSA-N
• XLogP: 4.87
• TPSA: 134.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate?

The IUPAC name of methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate (CID 163768871) is methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate.

What is the SMILES notation for methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate?

The canonical SMILES for methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate is [H]/N=C(\O/C=N/[H])c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nnco4)c3)n2)c1.

What is the InChIKey of methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate?

The InChIKey is MESMDNGVFVKPPJ-XNTQGQOBSA-N. The full InChI is InChI=1S/C25H17N7O2/c26-14-33-21(27)17-8-4-9-18(12-17)23-29-22(16-6-2-1-3-7-16)30-24(31-23)19-10-5-11-20(13-19)25-32-28-15-34-25/h1-15,26-27H/b26-14+,27-21-.

What are the key properties of methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate?

methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate has a molecular weight of 447.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanimidoyl 3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzenecarboximidate is sourced from PubChem (CID 163768871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).