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

C7H7ClN4O5S2 — CID 66284229

IUPAC2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride
SMILESO=c1[nH]nc2ccc(S(=O)(=O)CCS(=O)(=O)Cl)nn12
InChIInChI=1S/C7H7ClN4O5S2/c8-19(16,17)4-3-18(14,15)6-2-1-5-9-10-7(13)12(5)11-6/h1-2H,3-4H2,(H,10,13)
InChIKeyVBSIUIXHWPXKMJ-UHFFFAOYSA-N
MW326.74 g/mol
LogP-1.24
Rot. Bonds4

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

2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride (PubChem CID 66284229) has the molecular formula C7H7ClN4O5S2 and a molecular weight of 326.74 g/mol. Its IUPAC name is 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride.

Molecular Properties

Compound Name2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride
PubChem CID66284229
Molecular FormulaC7H7ClN4O5S2
Molecular Weight326.74 g/mol
Exact Mass325.95
IUPAC Name2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride
SMILESO=c1[nH]nc2ccc(S(=O)(=O)CCS(=O)(=O)Cl)nn12
InChIInChI=1S/C7H7ClN4O5S2/c8-19(16,17)4-3-18(14,15)6-2-1-5-9-10-7(13)12(5)11-6/h1-2H,3-4H2,(H,10,13)
InChIKeyVBSIUIXHWPXKMJ-UHFFFAOYSA-N
XLogP-1.24
TPSA131.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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)sulfonyl]ethanesulfonyl chloride?
The IUPAC name of 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride (CID 66284229) is 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride.
What is the SMILES notation for 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride?
The canonical SMILES for 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride is O=c1[nH]nc2ccc(S(=O)(=O)CCS(=O)(=O)Cl)nn12.
What is the InChIKey of 2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride?
The InChIKey is VBSIUIXHWPXKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O5S2/c8-19(16,17)4-3-18(14,15)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)sulfonyl]ethanesulfonyl chloride?
2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfonyl]ethanesulfonyl chloride has a molecular weight of 326.74 g/mol, XLogP of -1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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)sulfonyl]ethanesulfonyl chloride is sourced from PubChem (CID 66284229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).