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

C9H10N4O3S2 — CID 156626110

IUPAC2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate
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
InChIKeyPZDNDUTULMUAJK-UHFFFAOYSA-N
MW286.34 g/mol
LogP-0.26
Rot. Bonds4

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

2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 156626110) has the molecular formula C9H10N4O3S2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID156626110
Molecular FormulaC9H10N4O3S2
Molecular Weight286.34 g/mol
Exact Mass286.02
IUPAC Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate
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
InChIKeyPZDNDUTULMUAJK-UHFFFAOYSA-N
XLogP-0.26
TPSA99.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 156626110) is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate 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]ethanesulfonate?
The InChIKey is PZDNDUTULMUAJK-UHFFFAOYSA-N. 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.
What are the key properties of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 286.34 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]ethanesulfonate is sourced from PubChem (CID 156626110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).