6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C12H9ClN4O3S — CID 46507749

IUPAC6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(S(=O)(=O)Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C12H9ClN4O3S/c13-9-3-1-8(2-4-9)7-21(19,20)11-6-5-10-14-15-12(18)17(10)16-11/h1-6H,7H2,(H,15,18)
InChIKeyQUOYINJXEXCZIA-UHFFFAOYSA-N
MW324.75 g/mol
LogP1.04
Rot. Bonds3

About 6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 46507749) has the molecular formula C12H9ClN4O3S and a molecular weight of 324.75 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID46507749
Molecular FormulaC12H9ClN4O3S
Molecular Weight324.75 g/mol
Exact Mass324.01
IUPAC Name6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(S(=O)(=O)Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C12H9ClN4O3S/c13-9-3-1-8(2-4-9)7-21(19,20)11-6-5-10-14-15-12(18)17(10)16-11/h1-6H,7H2,(H,15,18)
InChIKeyQUOYINJXEXCZIA-UHFFFAOYSA-N
XLogP1.04
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 46507749) is 6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(S(=O)(=O)Cc3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is QUOYINJXEXCZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3S/c13-9-3-1-8(2-4-9)7-21(19,20)11-6-5-10-14-15-12(18)17(10)16-11/h1-6H,7H2,(H,15,18).
What are the key properties of 6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 324.75 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfonyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 46507749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).