2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid

C9H11N4O3S2+ — CID 156626111

IUPAC2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESCc1nsc(-c2cc[n+](CCS(=O)(=O)O)nc2)n1
InChIInChI=1S/C9H10N4O3S2/c1-7-11-9(17-12-7)8-2-3-13(10-6-8)4-5-18(14,15)16/h2-3,6H,4-5H2,1H3/p+1
InChIKeyPZDNDUTULMUAJK-UHFFFAOYSA-O
MW287.35 g/mol
LogP0.08
Rot. Bonds4

About 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid

2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid (PubChem CID 156626111) has the molecular formula C9H11N4O3S2+ and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
PubChem CID156626111
Molecular FormulaC9H11N4O3S2+
Molecular Weight287.35 g/mol
Exact Mass287.03
IUPAC Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESCc1nsc(-c2cc[n+](CCS(=O)(=O)O)nc2)n1
InChIInChI=1S/C9H10N4O3S2/c1-7-11-9(17-12-7)8-2-3-13(10-6-8)4-5-18(14,15)16/h2-3,6H,4-5H2,1H3/p+1
InChIKeyPZDNDUTULMUAJK-UHFFFAOYSA-O
XLogP0.08
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[4-(5-Fluoropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 137508730
4-ethyl-5-(pyridazin-4-yl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165488332
3-[Methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid
CID 59471034
2-Methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate
CID 137499665
2-Methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid
CID 137499666
3-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate
CID 137499678
3-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid
CID 137499679
1-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate
CID 137499798
1-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid
CID 137499799
2-Methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate
CID 137499813
2-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate
CID 137500375
2-(4-Pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid
CID 137500376

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid (CID 156626111) is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid is Cc1nsc(-c2cc[n+](CCS(=O)(=O)O)nc2)n1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The InChIKey is PZDNDUTULMUAJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N4O3S2/c1-7-11-9(17-12-7)8-2-3-13(10-6-8)4-5-18(14,15)16/h2-3,6H,4-5H2,1H3/p+1.
What are the key properties of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid has a molecular weight of 287.35 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 156626111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).