disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate

C16H8N4Na2O8S2 — CID 146120975

IUPACdisodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate
SMILESO=S(=O)([O-])c1cc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])o2)co1.[Na+].[Na+]
InChIInChI=1S/C16H10N4O8S2.2Na/c21-29(22,23)12-5-4-11(28-12)15-14(9-7-13(27-8-9)30(24,25)26)19-20-16(18-15)10-3-1-2-6-17-10;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyPBKVEZYAAWQAQW-UHFFFAOYSA-L
MW494.37 g/mol
LogP-4.73
Rot. Bonds5

About disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate

disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate (PubChem CID 146120975) has the molecular formula C16H8N4Na2O8S2 and a molecular weight of 494.37 g/mol. Its IUPAC name is disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate.

Molecular Properties

Compound Namedisodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate
PubChem CID146120975
Molecular FormulaC16H8N4Na2O8S2
Molecular Weight494.37 g/mol
Exact Mass493.96
IUPAC Namedisodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate
SMILESO=S(=O)([O-])c1cc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])o2)co1.[Na+].[Na+]
InChIInChI=1S/C16H10N4O8S2.2Na/c21-29(22,23)12-5-4-11(28-12)15-14(9-7-13(27-8-9)30(24,25)26)19-20-16(18-15)10-3-1-2-6-17-10;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyPBKVEZYAAWQAQW-UHFFFAOYSA-L
XLogP-4.73
TPSA192.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 5-4.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate?
The IUPAC name of disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate (CID 146120975) is disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate.
What is the SMILES notation for disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate?
The canonical SMILES for disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate is O=S(=O)([O-])c1cc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])o2)co1.[Na+].[Na+].
What is the InChIKey of disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate?
The InChIKey is PBKVEZYAAWQAQW-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H10N4O8S2.2Na/c21-29(22,23)12-5-4-11(28-12)15-14(9-7-13(27-8-9)30(24,25)26)19-20-16(18-15)10-3-1-2-6-17-10;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate?
disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate has a molecular weight of 494.37 g/mol, XLogP of -4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[3-pyridin-2-yl-6-(5-sulfonatofuran-3-yl)-1,2,4-triazin-5-yl]furan-2-sulfonate is sourced from PubChem (CID 146120975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).