2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

C23H19ClN8O2 — CID 10116367

About 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10116367) has the molecular formula C23H19ClN8O2 and a molecular weight of 474.91 g/mol. Its IUPAC name is 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 10116367
• Molecular Formula: C23H19ClN8O2
• Molecular Weight: 474.91 g/mol
• Exact Mass: 474.13
• IUPAC Name: 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: Cc1ccccc1Nc1nc(N/N=C/c2ccc(Cl)cc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C23H19ClN8O2/c1-15-4-2-3-5-20(15)27-22-28-21(26-18-10-12-19(13-11-18)32(33)34)29-23(30-22)31-25-14-16-6-8-17(24)9-7-16/h2-14H,1H3,(H3,26,27,28,29,30,31)/b25-14+
• InChIKey: MGAOMVWQMZKRNL-AFUMVMLFSA-N
• XLogP: 5.67
• TPSA: 130.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.91
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 10116367) is 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is Cc1ccccc1Nc1nc(N/N=C/c2ccc(Cl)cc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is MGAOMVWQMZKRNL-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H19ClN8O2/c1-15-4-2-3-5-20(15)27-22-28-21(26-18-10-12-19(13-11-18)32(33)34)29-23(30-22)31-25-14-16-6-8-17(24)9-7-16/h2-14H,1H3,(H3,26,27,28,29,30,31)/b25-14+.

What are the key properties of 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 474.91 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10116367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).