4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

C25H19FN8O4S — CID 137006073

About 4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (PubChem CID 137006073) has the molecular formula C25H19FN8O4S and a molecular weight of 546.54 g/mol. Its IUPAC name is 4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 137006073
• Molecular Formula: C25H19FN8O4S
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.12
• IUPAC Name: 4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(Nc3nc(F)nc(Nc4ccccc4)n3)cc2)c(S(=O)(=O)O)cc2cccc(O)c12
• InChI: InChI=1S/C25H19FN8O4S/c26-23-30-24(28-15-6-2-1-3-7-15)32-25(31-23)29-16-9-11-17(12-10-16)33-34-22-19(39(36,37)38)13-14-5-4-8-18(35)20(14)21(22)27/h1-13,35H,27H2,(H,36,37,38)(H2,28,29,30,31,32)/b34-33+
• InChIKey: AVPIDHXVTGMYOV-JEIPZWNWSA-N
• XLogP: 5.60
• TPSA: 188.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (CID 137006073) is 4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.

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

The canonical SMILES for 4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is Nc1c(/N=N/c2ccc(Nc3nc(F)nc(Nc4ccccc4)n3)cc2)c(S(=O)(=O)O)cc2cccc(O)c12.

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

The InChIKey is AVPIDHXVTGMYOV-JEIPZWNWSA-N. The full InChI is InChI=1S/C25H19FN8O4S/c26-23-30-24(28-15-6-2-1-3-7-15)32-25(31-23)29-16-9-11-17(12-10-16)33-34-22-19(39(36,37)38)13-14-5-4-8-18(35)20(14)21(22)27/h1-13,35H,27H2,(H,36,37,38)(H2,28,29,30,31,32)/b34-33+.

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

4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 546.54 g/mol, XLogP of 5.60, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 137006073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).