2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride

C7H7ClN4O3S2 — CID 66284228

IUPAC2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride
SMILESO=c1[nH]nc2ccc(SCCS(=O)(=O)Cl)nn12
InChIInChI=1S/C7H7ClN4O3S2/c8-17(14,15)4-3-16-6-2-1-5-9-10-7(13)12(5)11-6/h1-2H,3-4H2,(H,10,13)
InChIKeyFQIIYKFXQDXFPD-UHFFFAOYSA-N
MW294.75 g/mol
LogP0.08
Rot. Bonds4

About 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride

2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride (PubChem CID 66284228) has the molecular formula C7H7ClN4O3S2 and a molecular weight of 294.75 g/mol. Its IUPAC name is 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride.

Molecular Properties

Compound Name2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride
PubChem CID66284228
Molecular FormulaC7H7ClN4O3S2
Molecular Weight294.75 g/mol
Exact Mass293.96
IUPAC Name2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride
SMILESO=c1[nH]nc2ccc(SCCS(=O)(=O)Cl)nn12
InChIInChI=1S/C7H7ClN4O3S2/c8-17(14,15)4-3-16-6-2-1-5-9-10-7(13)12(5)11-6/h1-2H,3-4H2,(H,10,13)
InChIKeyFQIIYKFXQDXFPD-UHFFFAOYSA-N
XLogP0.08
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride?
The IUPAC name of 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride (CID 66284228) is 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride.
What is the SMILES notation for 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride?
The canonical SMILES for 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride is O=c1[nH]nc2ccc(SCCS(=O)(=O)Cl)nn12.
What is the InChIKey of 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride?
The InChIKey is FQIIYKFXQDXFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O3S2/c8-17(14,15)4-3-16-6-2-1-5-9-10-7(13)12(5)11-6/h1-2H,3-4H2,(H,10,13).
What are the key properties of 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride?
2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride has a molecular weight of 294.75 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanesulfonyl chloride is sourced from PubChem (CID 66284228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).