3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine

C17H13N3O2S — CID 7162193

IUPAC3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
SMILESc1cncc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1
InChIInChI=1S/C17H13N3O2S/c1-2-12(9-18-7-1)10-23-17-6-4-14(19-20-17)13-3-5-15-16(8-13)22-11-21-15/h1-9H,10-11H2
InChIKeyJAGZUFHIKRISPD-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.56
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine

3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine (PubChem CID 7162193) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
PubChem CID7162193
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
SMILESc1cncc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1
InChIInChI=1S/C17H13N3O2S/c1-2-12(9-18-7-1)10-23-17-6-4-14(19-20-17)13-3-5-15-16(8-13)22-11-21-15/h1-9H,10-11H2
InChIKeyJAGZUFHIKRISPD-UHFFFAOYSA-N
XLogP3.56
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine (CID 7162193) is 3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine is c1cncc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
The InChIKey is JAGZUFHIKRISPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-2-12(9-18-7-1)10-23-17-6-4-14(19-20-17)13-3-5-15-16(8-13)22-11-21-15/h1-9H,10-11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine has a molecular weight of 323.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine is sourced from PubChem (CID 7162193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).