3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine

C19H16N2O2S — CID 7206274

IUPAC3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine
SMILESCc1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIInChI=1S/C19H16N2O2S/c1-13-2-4-14(5-3-13)11-24-19-9-7-16(20-21-19)15-6-8-17-18(10-15)23-12-22-17/h2-10H,11-12H2,1H3
InChIKeyIPAABTGAAYIUCE-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.47
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine

3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine (PubChem CID 7206274) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine
PubChem CID7206274
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine
SMILESCc1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIInChI=1S/C19H16N2O2S/c1-13-2-4-14(5-3-13)11-24-19-9-7-16(20-21-19)15-6-8-17-18(10-15)23-12-22-17/h2-10H,11-12H2,1H3
InChIKeyIPAABTGAAYIUCE-UHFFFAOYSA-N
XLogP4.47
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-benzylsulfanylpyridazine
CID 7206266
3-(1,3-Benzodioxol-5-yl)-6-[(4-fluorophenyl)methylsulfanyl]pyridazine
CID 7206270
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
N-[4-(Acetylamino)phenyl]-2-[[6-(1,3-benzodioxol-5-yl)-3-pyridazinyl]thio]acetamide
CID 15944850

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine (CID 7206274) is 3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine is Cc1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine?
The InChIKey is IPAABTGAAYIUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-13-2-4-14(5-3-13)11-24-19-9-7-16(20-21-19)15-6-8-17-18(10-15)23-12-22-17/h2-10H,11-12H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine?
3-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine has a molecular weight of 336.42 g/mol, XLogP of 4.47, 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-[(4-methylphenyl)methylsulfanyl]pyridazine is sourced from PubChem (CID 7206274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).