[3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid

C15H14B2ClN5O4 — CID 132915588

About [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid

[3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid (PubChem CID 132915588) has the molecular formula C15H14B2ClN5O4 and a molecular weight of 385.39 g/mol. Its IUPAC name is [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid
• PubChem CID: 132915588
• Molecular Formula: C15H14B2ClN5O4
• Molecular Weight: 385.39 g/mol
• Exact Mass: 385.09
• IUPAC Name: [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid
• SMILES: OB(O)c1cccc(Nc2nc(Cl)nc(Nc3cccc(B(O)O)c3)n2)c1
• InChI: InChI=1S/C15H14B2ClN5O4/c18-13-21-14(19-11-5-1-3-9(7-11)16(24)25)23-15(22-13)20-12-6-2-4-10(8-12)17(26)27/h1-8,24-27H,(H2,19,20,21,22,23)
• InChIKey: DOAZGQNAXHVWTO-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 143.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.39
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid?

The IUPAC name of [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid (CID 132915588) is [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid.

What is the SMILES notation for [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid?

The canonical SMILES for [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid is OB(O)c1cccc(Nc2nc(Cl)nc(Nc3cccc(B(O)O)c3)n2)c1.

What is the InChIKey of [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid?

The InChIKey is DOAZGQNAXHVWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14B2ClN5O4/c18-13-21-14(19-11-5-1-3-9(7-11)16(24)25)23-15(22-13)20-12-6-2-4-10(8-12)17(26)27/h1-8,24-27H,(H2,19,20,21,22,23).

What are the key properties of [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid?

[3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid has a molecular weight of 385.39 g/mol, XLogP of -0.63, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid is sourced from PubChem (CID 132915588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).