3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine

C13H12Cl3N3O3S — CID 129177650

IUPAC3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(Cl)(Cl)Cl)nn1
InChIInChI=1S/C13H12Cl3N3O3S/c1-2-23(20,21)10-4-3-7-17-12(10)9-5-6-11(19-18-9)22-8-13(14,15)16/h3-7H,2,8H2,1H3
InChIKeyIJGPYCUWYWFSGM-UHFFFAOYSA-N
MW396.68 g/mol
LogP3.08
Rot. Bonds5

About 3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine

3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine (PubChem CID 129177650) has the molecular formula C13H12Cl3N3O3S and a molecular weight of 396.68 g/mol. Its IUPAC name is 3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine.

Molecular Properties

Compound Name3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine
PubChem CID129177650
Molecular FormulaC13H12Cl3N3O3S
Molecular Weight396.68 g/mol
Exact Mass394.97
IUPAC Name3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(Cl)(Cl)Cl)nn1
InChIInChI=1S/C13H12Cl3N3O3S/c1-2-23(20,21)10-4-3-7-17-12(10)9-5-6-11(19-18-9)22-8-13(14,15)16/h3-7H,2,8H2,1H3
InChIKeyIJGPYCUWYWFSGM-UHFFFAOYSA-N
XLogP3.08
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.68
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine?
The IUPAC name of 3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine (CID 129177650) is 3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine.
What is the SMILES notation for 3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine?
The canonical SMILES for 3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine is CCS(=O)(=O)c1cccnc1-c1ccc(OCC(Cl)(Cl)Cl)nn1.
What is the InChIKey of 3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine?
The InChIKey is IJGPYCUWYWFSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3N3O3S/c1-2-23(20,21)10-4-3-7-17-12(10)9-5-6-11(19-18-9)22-8-13(14,15)16/h3-7H,2,8H2,1H3.
What are the key properties of 3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine?
3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine has a molecular weight of 396.68 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine is sourced from PubChem (CID 129177650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).