2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C19H11Cl4N7O7S2 — CID 136744380

About 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 136744380) has the molecular formula C19H11Cl4N7O7S2 and a molecular weight of 655.29 g/mol. Its IUPAC name is 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
• PubChem CID: 136744380
• Molecular Formula: C19H11Cl4N7O7S2
• Molecular Weight: 655.29 g/mol
• Exact Mass: 652.89
• IUPAC Name: 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
• SMILES: Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1/N=N/c1cc(-c2nc(Cl)nc(Cl)n2)ccc1S(=O)(=O)O
• InChI: InChI=1S/C19H11Cl4N7O7S2/c1-7-15(17(31)30(29-7)12-5-10(21)14(6-9(12)20)39(35,36)37)28-27-11-4-8(2-3-13(11)38(32,33)34)16-24-18(22)26-19(23)25-16/h2-6,29H,1H3,(H,32,33,34)(H,35,36,37)/b28-27+
• InChIKey: XWGBOZSBYHZOEY-BYYHNAKLSA-N
• XLogP: 4.85
• TPSA: 209.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.29
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The IUPAC name of 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 136744380) is 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

What is the SMILES notation for 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The canonical SMILES for 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1/N=N/c1cc(-c2nc(Cl)nc(Cl)n2)ccc1S(=O)(=O)O.

What is the InChIKey of 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The InChIKey is XWGBOZSBYHZOEY-BYYHNAKLSA-N. The full InChI is InChI=1S/C19H11Cl4N7O7S2/c1-7-15(17(31)30(29-7)12-5-10(21)14(6-9(12)20)39(35,36)37)28-27-11-4-8(2-3-13(11)38(32,33)34)16-24-18(22)26-19(23)25-16/h2-6,29H,1H3,(H,32,33,34)(H,35,36,37)/b28-27+.

What are the key properties of 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 655.29 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 136744380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).