3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid

C29H22FN9O10S3 — CID 136612206

About 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid

3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid (PubChem CID 136612206) has the molecular formula C29H22FN9O10S3 and a molecular weight of 771.75 g/mol. Its IUPAC name is 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid
• PubChem CID: 136612206
• Molecular Formula: C29H22FN9O10S3
• Molecular Weight: 771.75 g/mol
• Exact Mass: 771.06
• IUPAC Name: 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid
• SMILES: Cc1ccccc1Nc1nc(F)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3cnn(-c4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c3O)c2)n1
• InChI: InChI=1S/C29H22FN9O10S3/c1-15-5-2-3-7-20(15)33-29-35-27(30)34-28(36-29)32-16-9-10-24(51(44,45)46)21(11-16)37-38-22-14-31-39(26(22)40)17-12-19-18(25(13-17)52(47,48)49)6-4-8-23(19)50(41,42)43/h2-14,40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,32,33,34,35,36)/b38-37+
• InChIKey: WEBXDZDXVHHUTJ-HEFFKOSUSA-N
• XLogP: 5.01
• TPSA: 288.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	771.75
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid (CID 136612206) is 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid is Cc1ccccc1Nc1nc(F)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3cnn(-c4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c3O)c2)n1.

What is the InChIKey of 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid?

The InChIKey is WEBXDZDXVHHUTJ-HEFFKOSUSA-N. The full InChI is InChI=1S/C29H22FN9O10S3/c1-15-5-2-3-7-20(15)33-29-35-27(30)34-28(36-29)32-16-9-10-24(51(44,45)46)21(11-16)37-38-22-14-31-39(26(22)40)17-12-19-18(25(13-17)52(47,48)49)6-4-8-23(19)50(41,42)43/h2-14,40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,32,33,34,35,36)/b38-37+.

What are the key properties of 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid?

3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid has a molecular weight of 771.75 g/mol, XLogP of 5.01, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 136612206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).