2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid

C21H14Cl2N8O3S — CID 149301473

About 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid

2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid (PubChem CID 149301473) has the molecular formula C21H14Cl2N8O3S and a molecular weight of 529.37 g/mol. Its IUPAC name is 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid
• PubChem CID: 149301473
• Molecular Formula: C21H14Cl2N8O3S
• Molecular Weight: 529.37 g/mol
• Exact Mass: 528.03
• IUPAC Name: 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid
• SMILES: O=S(=O)(O)c1cc(/N=N/c2ccccc2)ccc1/N=N/c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
• InChI: InChI=1S/C21H14Cl2N8O3S/c22-19-25-20(23)27-21(26-19)24-13-6-8-15(9-7-13)29-31-17-11-10-16(12-18(17)35(32,33)34)30-28-14-4-2-1-3-5-14/h1-12H,(H,32,33,34)(H,24,25,26,27)/b30-28+,31-29+
• InChIKey: XWVKXAQIUDIFOJ-FUEWEDNTSA-N
• XLogP: 7.00
• TPSA: 154.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.37
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid (CID 149301473) is 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid.

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

The canonical SMILES for 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid is O=S(=O)(O)c1cc(/N=N/c2ccccc2)ccc1/N=N/c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1.

What is the InChIKey of 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid?

The InChIKey is XWVKXAQIUDIFOJ-FUEWEDNTSA-N. The full InChI is InChI=1S/C21H14Cl2N8O3S/c22-19-25-20(23)27-21(26-19)24-13-6-8-15(9-7-13)29-31-17-11-10-16(12-18(17)35(32,33)34)30-28-14-4-2-1-3-5-14/h1-12H,(H,32,33,34)(H,24,25,26,27)/b30-28+,31-29+.

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

2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid has a molecular weight of 529.37 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid is sourced from PubChem (CID 149301473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).