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

C24H22N8O3 — CID 3329594

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

3-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 3329594) has the molecular formula C24H22N8O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 3-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 3-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 3329594
• Molecular Formula: C24H22N8O3
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.18
• IUPAC Name: 3-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: Cc1ccc(Nc2nc(NN=Cc3cccc(O)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C
• InChI: InChI=1S/C24H22N8O3/c1-15-6-7-19(12-16(15)2)27-23-28-22(26-18-8-10-20(11-9-18)32(34)35)29-24(30-23)31-25-14-17-4-3-5-21(33)13-17/h3-14,33H,1-2H3,(H3,26,27,28,29,30,31)
• InChIKey: AVOFJRNWGIRYAQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 150.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 3329594) is 3-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 3-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Cc1ccc(Nc2nc(NN=Cc3cccc(O)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C.

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

The InChIKey is AVOFJRNWGIRYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3/c1-15-6-7-19(12-16(15)2)27-23-28-22(26-18-8-10-20(11-9-18)32(34)35)29-24(30-23)31-25-14-17-4-3-5-21(33)13-17/h3-14,33H,1-2H3,(H3,26,27,28,29,30,31).

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

3-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 470.49 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3329594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).