2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C25H20ClN9O13S4 — CID 136783296

About 2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 136783296) has the molecular formula C25H20ClN9O13S4 and a molecular weight of 818.21 g/mol. Its IUPAC name is 2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• PubChem CID: 136783296
• Molecular Formula: C25H20ClN9O13S4
• Molecular Weight: 818.21 g/mol
• Exact Mass: 816.98
• IUPAC Name: 2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• SMILES: Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)ccc1S(=O)(=O)O
• InChI: InChI=1S/C25H20ClN9O13S4/c1-12-21(22(36)35(34-12)14-3-5-15(6-4-14)49(37,38)39)33-32-18-10-13(2-8-20(18)52(46,47)48)27-24-29-23(26)30-25(31-24)28-17-11-16(50(40,41)42)7-9-19(17)51(43,44)45/h2-11,34H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,28,29,30,31)/b33-32+
• InChIKey: GKWFBRKELAUKTF-ULIFNZDWSA-N
• XLogP: 3.20
• TPSA: 342.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.21
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 136783296) is 2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

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

The canonical SMILES for 2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)ccc1S(=O)(=O)O.

What is the InChIKey of 2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The InChIKey is GKWFBRKELAUKTF-ULIFNZDWSA-N. The full InChI is InChI=1S/C25H20ClN9O13S4/c1-12-21(22(36)35(34-12)14-3-5-15(6-4-14)49(37,38)39)33-32-18-10-13(2-8-20(18)52(46,47)48)27-24-29-23(26)30-25(31-24)28-17-11-16(50(40,41)42)7-9-19(17)51(43,44)45/h2-11,34H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,28,29,30,31)/b33-32+.

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

2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 818.21 g/mol, XLogP of 3.20, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 136783296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).