3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid

C30H20N6O12S4 — CID 122392165

IUPAC3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(-c2nnc(-c3nnc(-c4cccc(S(=O)(=O)O)c4)c(-c4cccc(S(=O)(=O)O)c4)n3)nc2-c2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C30H20N6O12S4/c37-49(38,39)21-9-1-5-17(13-21)25-27(19-7-3-11-23(15-19)51(43,44)45)33-35-29(31-25)30-32-26(18-6-2-10-22(14-18)50(40,41)42)28(34-36-30)20-8-4-12-24(16-20)52(46,47)48/h1-16H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyZVQVPGYCNQQDJO-UHFFFAOYSA-N
MW784.79 g/mol
LogP3.38
Rot. Bonds9

About 3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid

3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid (PubChem CID 122392165) has the molecular formula C30H20N6O12S4 and a molecular weight of 784.79 g/mol. Its IUPAC name is 3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid
PubChem CID122392165
Molecular FormulaC30H20N6O12S4
Molecular Weight784.79 g/mol
Exact Mass784.00
IUPAC Name3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(-c2nnc(-c3nnc(-c4cccc(S(=O)(=O)O)c4)c(-c4cccc(S(=O)(=O)O)c4)n3)nc2-c2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C30H20N6O12S4/c37-49(38,39)21-9-1-5-17(13-21)25-27(19-7-3-11-23(15-19)51(43,44)45)33-35-29(31-25)30-32-26(18-6-2-10-22(14-18)50(40,41)42)28(34-36-30)20-8-4-12-24(16-20)52(46,47)48/h1-16H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyZVQVPGYCNQQDJO-UHFFFAOYSA-N
XLogP3.38
TPSA294.82 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.79
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(3-methylsulfonylphenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53353331
CID 87378552
CID 87378552
3-(5-ethylfuran-2-yl)benzenesulfonic acid
CID 59935161
2-amino-5-(3-sulfophenyl)benzenesulfonic acid
CID 152510687
3-(2,6-dimethoxyphenyl)benzenesulfonic acid
CID 87742445
3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid
CID 22944500
3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride
CID 157436866
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid
CID 57468919
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
sodium 3,5-diphenylbenzenesulfonic acid
CID 54600742

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid?
The IUPAC name of 3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid (CID 122392165) is 3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid?
The canonical SMILES for 3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid is O=S(=O)(O)c1cccc(-c2nnc(-c3nnc(-c4cccc(S(=O)(=O)O)c4)c(-c4cccc(S(=O)(=O)O)c4)n3)nc2-c2cccc(S(=O)(=O)O)c2)c1.
What is the InChIKey of 3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid?
The InChIKey is ZVQVPGYCNQQDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6O12S4/c37-49(38,39)21-9-1-5-17(13-21)25-27(19-7-3-11-23(15-19)51(43,44)45)33-35-29(31-25)30-32-26(18-6-2-10-22(14-18)50(40,41)42)28(34-36-30)20-8-4-12-24(16-20)52(46,47)48/h1-16H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48).
What are the key properties of 3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid?
3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid has a molecular weight of 784.79 g/mol, XLogP of 3.38, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 122392165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).