2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate

C8H9N5O3S2 — CID 139554981

IUPAC2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESNc1nsc(-c2cc[n+](CCS(=O)(=O)[O-])nc2)n1
InChIInChI=1S/C8H9N5O3S2/c9-8-11-7(17-12-8)6-1-2-13(10-5-6)3-4-18(14,15)16/h1-2,5H,3-4H2,(H2-,9,12,14,15,16)
InChIKeyDZPDWXPBCQMRKU-UHFFFAOYSA-N
MW287.33 g/mol
LogP-0.99
Rot. Bonds4

About 2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate

2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 139554981) has the molecular formula C8H9N5O3S2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID139554981
Molecular FormulaC8H9N5O3S2
Molecular Weight287.33 g/mol
Exact Mass287.01
IUPAC Name2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESNc1nsc(-c2cc[n+](CCS(=O)(=O)[O-])nc2)n1
InChIInChI=1S/C8H9N5O3S2/c9-8-11-7(17-12-8)6-1-2-13(10-5-6)3-4-18(14,15)16/h1-2,5H,3-4H2,(H2-,9,12,14,15,16)
InChIKeyDZPDWXPBCQMRKU-UHFFFAOYSA-N
XLogP-0.99
TPSA125.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 139554981) is 2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate is Nc1nsc(-c2cc[n+](CCS(=O)(=O)[O-])nc2)n1.
What is the InChIKey of 2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is DZPDWXPBCQMRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3S2/c9-8-11-7(17-12-8)6-1-2-13(10-5-6)3-4-18(14,15)16/h1-2,5H,3-4H2,(H2-,9,12,14,15,16).
What are the key properties of 2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 287.33 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 139554981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).