3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile

C12H9N3O3S — CID 80510996

IUPAC3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(Oc2nnccc2C#N)cc1
InChIInChI=1S/C12H9N3O3S/c1-19(16,17)11-4-2-10(3-5-11)18-12-9(8-13)6-7-14-15-12/h2-7H,1H3
InChIKeyUUWWYFCUISYEPP-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.54
Rot. Bonds3

About 3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile

3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile (PubChem CID 80510996) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile
PubChem CID80510996
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(Oc2nnccc2C#N)cc1
InChIInChI=1S/C12H9N3O3S/c1-19(16,17)11-4-2-10(3-5-11)18-12-9(8-13)6-7-14-15-12/h2-7H,1H3
InChIKeyUUWWYFCUISYEPP-UHFFFAOYSA-N
XLogP1.54
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile?
The IUPAC name of 3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile (CID 80510996) is 3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile is CS(=O)(=O)c1ccc(Oc2nnccc2C#N)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile?
The InChIKey is UUWWYFCUISYEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c1-19(16,17)11-4-2-10(3-5-11)18-12-9(8-13)6-7-14-15-12/h2-7H,1H3.
What are the key properties of 3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile?
3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile has a molecular weight of 275.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile is sourced from PubChem (CID 80510996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).