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

C20H14N4O6S2 — CID 71771477

IUPAC4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccnc(-c3nncc(-c4ccc(S(=O)(=O)O)cc4)n3)c2)cc1
InChIInChI=1S/C20H14N4O6S2/c25-31(26,27)16-5-1-13(2-6-16)15-9-10-21-18(11-15)20-23-19(12-22-24-20)14-3-7-17(8-4-14)32(28,29)30/h1-12H,(H,25,26,27)(H,28,29,30)
InChIKeyKARZDGNXNYIQNL-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.76
Rot. Bonds5

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

4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid (PubChem CID 71771477) has the molecular formula C20H14N4O6S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid
PubChem CID71771477
Molecular FormulaC20H14N4O6S2
Molecular Weight470.49 g/mol
Exact Mass470.04
IUPAC Name4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccnc(-c3nncc(-c4ccc(S(=O)(=O)O)cc4)n3)c2)cc1
InChIInChI=1S/C20H14N4O6S2/c25-31(26,27)16-5-1-13(2-6-16)15-9-10-21-18(11-15)20-23-19(12-22-24-20)14-3-7-17(8-4-14)32(28,29)30/h1-12H,(H,25,26,27)(H,28,29,30)
InChIKeyKARZDGNXNYIQNL-UHFFFAOYSA-N
XLogP2.76
TPSA160.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid?
The IUPAC name of 4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid (CID 71771477) is 4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccnc(-c3nncc(-c4ccc(S(=O)(=O)O)cc4)n3)c2)cc1.
What is the InChIKey of 4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid?
The InChIKey is KARZDGNXNYIQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6S2/c25-31(26,27)16-5-1-13(2-6-16)15-9-10-21-18(11-15)20-23-19(12-22-24-20)14-3-7-17(8-4-14)32(28,29)30/h1-12H,(H,25,26,27)(H,28,29,30).
What are the key properties of 4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid?
4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid has a molecular weight of 470.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-sulfophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonic acid is sourced from PubChem (CID 71771477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).