tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate

C47H30N8Na4O12S4 — CID 162186788

About tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate

tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate (PubChem CID 162186788) has the molecular formula C47H30N8Na4O12S4 and a molecular weight of 1119.03 g/mol. Its IUPAC name is tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate
• PubChem CID: 162186788
• Molecular Formula: C47H30N8Na4O12S4
• Molecular Weight: 1119.03 g/mol
• Exact Mass: 1118.05
• IUPAC Name: tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate
• SMILES: Cc1ccc(-c2nnc(-c3cc(-c4ccc(SOO[O-])cc4)ccn3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1.O=S(=O)([O-])c1ccc(-c2ccc(-c3nncc(-c4ccc(SOO[O-])cc4)n3)nc2)cc1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H20N4O6S2.C20H14N4O6S2.4Na/c1-17-2-4-20(5-3-17)26-25(19-8-12-23(13-9-19)39(33,34)35)29-27(31-30-26)24-16-21(14-15-28-24)18-6-10-22(11-7-18)38-37-36-32;25-29-30-31-16-6-1-14(2-7-16)19-12-22-24-20(23-19)18-10-5-15(11-21-18)13-3-8-17(9-4-13)32(26,27)28;;;;/h2-16,32H,1H3,(H,33,34,35);1-12,25H,(H,26,27,28);;;;/q;;4*+1/p-4
• InChIKey: ZPTIYCKVCBOIJH-UHFFFAOYSA-J
• XLogP: -5.20
• TPSA: 300.56 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.03
LogP ≤ 5	-5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate?

The IUPAC name of tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate (CID 162186788) is tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate.

What is the SMILES notation for tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate?

The canonical SMILES for tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate is Cc1ccc(-c2nnc(-c3cc(-c4ccc(SOO[O-])cc4)ccn3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1.O=S(=O)([O-])c1ccc(-c2ccc(-c3nncc(-c4ccc(SOO[O-])cc4)n3)nc2)cc1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate?

The InChIKey is ZPTIYCKVCBOIJH-UHFFFAOYSA-J. The full InChI is InChI=1S/C27H20N4O6S2.C20H14N4O6S2.4Na/c1-17-2-4-20(5-3-17)26-25(19-8-12-23(13-9-19)39(33,34)35)29-27(31-30-26)24-16-21(14-15-28-24)18-6-10-22(11-7-18)38-37-36-32;25-29-30-31-16-6-1-14(2-7-16)19-12-22-24-20(23-19)18-10-5-15(11-21-18)13-3-8-17(9-4-13)32(26,27)28;;;;/h2-16,32H,1H3,(H,33,34,35);1-12,25H,(H,26,27,28);;;;/q;;4*+1/p-4.

What are the key properties of tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate?

tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate has a molecular weight of 1119.03 g/mol, XLogP of -5.20, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-[6-(4-methylphenyl)-3-[4-(4-oxidoperoxysulfanylphenyl)-2-pyridinyl]-1,2,4-triazin-5-yl]benzenesulfonate;4-[6-[5-(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate is sourced from PubChem (CID 162186788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).