6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C7H6N4O3S — CID 66284016

IUPAC6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESC=CS(=O)(=O)c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C7H6N4O3S/c1-2-15(13,14)6-4-3-5-8-9-7(12)11(5)10-6/h2-4H,1H2,(H,9,12)
InChIKeyWXIUVZWDGRTCJN-UHFFFAOYSA-N
MW226.22 g/mol
LogP-0.67
Rot. Bonds2

About 6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66284016) has the molecular formula C7H6N4O3S and a molecular weight of 226.22 g/mol. Its IUPAC name is 6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66284016
Molecular FormulaC7H6N4O3S
Molecular Weight226.22 g/mol
Exact Mass226.02
IUPAC Name6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESC=CS(=O)(=O)c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C7H6N4O3S/c1-2-15(13,14)6-4-3-5-8-9-7(12)11(5)10-6/h2-4H,1H2,(H,9,12)
InChIKeyWXIUVZWDGRTCJN-UHFFFAOYSA-N
XLogP-0.67
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66284016) is 6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is C=CS(=O)(=O)c1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is WXIUVZWDGRTCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S/c1-2-15(13,14)6-4-3-5-8-9-7(12)11(5)10-6/h2-4H,1H2,(H,9,12).
What are the key properties of 6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 226.22 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66284016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).