4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol

C25H24N8O4 — CID 4266617

About 4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol

4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 4266617) has the molecular formula C25H24N8O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
• PubChem CID: 4266617
• Molecular Formula: C25H24N8O4
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.19
• IUPAC Name: 4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
• SMILES: COc1cc(C=NNc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)ccc1O
• InChI: InChI=1S/C25H24N8O4/c1-15-4-6-19(12-16(15)2)28-24-29-23(27-18-7-9-20(10-8-18)33(35)36)30-25(31-24)32-26-14-17-5-11-21(34)22(13-17)37-3/h4-14,34H,1-3H3,(H3,27,28,29,30,31,32)
• InChIKey: NJBLNVJVIPCFNP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 159.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	5.04
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-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol?

The IUPAC name of 4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol (CID 4266617) is 4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol.

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

The canonical SMILES for 4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol is COc1cc(C=NNc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)ccc1O.

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

The InChIKey is NJBLNVJVIPCFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O4/c1-15-4-6-19(12-16(15)2)28-24-29-23(27-18-7-9-20(10-8-18)33(35)36)30-25(31-24)32-26-14-17-5-11-21(34)22(13-17)37-3/h4-14,34H,1-3H3,(H3,27,28,29,30,31,32).

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

4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 500.52 g/mol, XLogP of 5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 4266617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).