4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid

C24H15Cl3N8O3S — CID 137086538

About 4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid

4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 137086538) has the molecular formula C24H15Cl3N8O3S and a molecular weight of 601.86 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid
• PubChem CID: 137086538
• Molecular Formula: C24H15Cl3N8O3S
• Molecular Weight: 601.86 g/mol
• Exact Mass: 600.01
• IUPAC Name: 4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(/N=N/c2c(-c3ccc(Cl)cc3)nn(-c3ccccc3)c2Nc2nc(Cl)nc(Cl)n2)cc1
• InChI: InChI=1S/C24H15Cl3N8O3S/c25-15-8-6-14(7-9-15)19-20(33-32-16-10-12-18(13-11-16)39(36,37)38)21(28-24-30-22(26)29-23(27)31-24)35(34-19)17-4-2-1-3-5-17/h1-13H,(H,36,37,38)(H,28,29,30,31)/b33-32+
• InChIKey: FQZLCAJWOLICTN-ULIFNZDWSA-N
• XLogP: 7.09
• TPSA: 147.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.86
LogP ≤ 5	7.09
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 4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid?

The IUPAC name of 4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 137086538) is 4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid.

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

The canonical SMILES for 4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(/N=N/c2c(-c3ccc(Cl)cc3)nn(-c3ccccc3)c2Nc2nc(Cl)nc(Cl)n2)cc1.

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

The InChIKey is FQZLCAJWOLICTN-ULIFNZDWSA-N. The full InChI is InChI=1S/C24H15Cl3N8O3S/c25-15-8-6-14(7-9-15)19-20(33-32-16-10-12-18(13-11-16)39(36,37)38)21(28-24-30-22(26)29-23(27)31-24)35(34-19)17-4-2-1-3-5-17/h1-13H,(H,36,37,38)(H,28,29,30,31)/b33-32+.

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

4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 601.86 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-chlorophenyl)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 137086538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).