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

C20H20N8O3 — CID 3413469

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

3-[[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 3413469) has the molecular formula C20H20N8O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 3-[[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 3413469
• Molecular Formula: C20H20N8O3
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.17
• IUPAC Name: 3-[[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: O=[N+]([O-])c1ccc(Nc2nc(NN=Cc3cccc(O)c3)nc(N3CCCC3)n2)cc1
• InChI: InChI=1S/C20H20N8O3/c29-17-5-3-4-14(12-17)13-21-26-19-23-18(24-20(25-19)27-10-1-2-11-27)22-15-6-8-16(9-7-15)28(30)31/h3-9,12-13,29H,1-2,10-11H2,(H2,22,23,24,25,26)
• InChIKey: APGUYRIISVKQLA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 141.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
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-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 3-[[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 3413469) is 3-[[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 3-[[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1ccc(Nc2nc(NN=Cc3cccc(O)c3)nc(N3CCCC3)n2)cc1.

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

The InChIKey is APGUYRIISVKQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O3/c29-17-5-3-4-14(12-17)13-21-26-19-23-18(24-20(25-19)27-10-1-2-11-27)22-15-6-8-16(9-7-15)28(30)31/h3-9,12-13,29H,1-2,10-11H2,(H2,22,23,24,25,26).

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

3-[[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 420.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3413469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).