3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine

C18H14N2O2S — CID 7206266

IUPAC3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine
SMILESc1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIInChI=1S/C18H14N2O2S/c1-2-4-13(5-3-1)11-23-18-9-7-15(19-20-18)14-6-8-16-17(10-14)22-12-21-16/h1-10H,11-12H2
InChIKeyBQHQWRFAGHFKBN-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.16
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine

3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine (PubChem CID 7206266) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine
PubChem CID7206266
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine
SMILESc1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIInChI=1S/C18H14N2O2S/c1-2-4-13(5-3-1)11-23-18-9-7-15(19-20-18)14-6-8-16-17(10-14)22-12-21-16/h1-10H,11-12H2
InChIKeyBQHQWRFAGHFKBN-UHFFFAOYSA-N
XLogP4.16
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-Benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
CID 7162193
2-[6-(3,4-Dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone
CID 7205820
2-[6-(3,4-Dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone
CID 7205828
2-[[6-(3,4-Dimethoxyphenyl)-3-pyridazinyl]thio]-1-(1-pyrrolidinyl)ethanone
CID 649759
3-(1,3-Benzodioxol-5-yl)-6-[(4-fluorophenyl)methylsulfanyl]pyridazine
CID 7206270
3-(1,3-Benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine
CID 7206274
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 7206276
3-(1,3-Benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine
CID 7206318
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 7206330
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502784
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((6-(3,4-dimethoxyphenyl)pyridazin-3-yl)thio)acetamide
CID 16194848
3-(1,3-Benzodioxol-5-yl)-6-[(3-fluorophenyl)methylsulfanyl]pyridazine
CID 7206267

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine (CID 7206266) is 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine is c1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine?
The InChIKey is BQHQWRFAGHFKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-2-4-13(5-3-1)11-23-18-9-7-15(19-20-18)14-6-8-16-17(10-14)22-12-21-16/h1-10H,11-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine?
3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine has a molecular weight of 322.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-benzylsulfanylpyridazine is sourced from PubChem (CID 7206266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).