4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C23H20N8O4 — CID 135479358

About 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135479358) has the molecular formula C23H20N8O4 and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 135479358
• Molecular Formula: C23H20N8O4
• Molecular Weight: 472.47 g/mol
• Exact Mass: 472.16
• IUPAC Name: 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: COc1ccc(Nc2nc(N/N=C/c3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C23H20N8O4/c1-35-20-12-6-17(7-13-20)26-22-27-21(25-16-4-8-18(9-5-16)31(33)34)28-23(29-22)30-24-14-15-2-10-19(32)11-3-15/h2-14,32H,1H3,(H3,25,26,27,28,29,30)/b24-14+
• InChIKey: PPSIRBXGBCWYRP-ZVHZXABRSA-N
• XLogP: 4.43
• TPSA: 159.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135479358) is 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

What is the SMILES notation for 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The canonical SMILES for 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is COc1ccc(Nc2nc(N/N=C/c3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

What is the InChIKey of 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The InChIKey is PPSIRBXGBCWYRP-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H20N8O4/c1-35-20-12-6-17(7-13-20)26-22-27-21(25-16-4-8-18(9-5-16)31(33)34)28-23(29-22)30-24-14-15-2-10-19(32)11-3-15/h2-14,32H,1H3,(H3,25,26,27,28,29,30)/b24-14+.

What are the key properties of 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 472.47 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135479358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).