3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine

C18H17N3O2S — CID 3227970

IUPAC3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
SMILESCOc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1OC
InChIInChI=1S/C18H17N3O2S/c1-22-16-7-5-14(10-17(16)23-2)15-6-8-18(21-20-15)24-12-13-4-3-9-19-11-13/h3-11H,12H2,1-2H3
InChIKeyWPBWKESHZXUSOP-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.85
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine

3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine (PubChem CID 3227970) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
PubChem CID3227970
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
SMILESCOc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1OC
InChIInChI=1S/C18H17N3O2S/c1-22-16-7-5-14(10-17(16)23-2)15-6-8-18(21-20-15)24-12-13-4-3-9-19-11-13/h3-11H,12H2,1-2H3
InChIKeyWPBWKESHZXUSOP-UHFFFAOYSA-N
XLogP3.85
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine (CID 3227970) is 3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine is COc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
The InChIKey is WPBWKESHZXUSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-22-16-7-5-14(10-17(16)23-2)15-6-8-18(21-20-15)24-12-13-4-3-9-19-11-13/h3-11H,12H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine has a molecular weight of 339.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine is sourced from PubChem (CID 3227970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).