3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine

C16H12N4O2S — CID 7162172

IUPAC3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
SMILESO=[N+]([O-])c1cccc(-c2ccc(SCc3cccnc3)nn2)c1
InChIInChI=1S/C16H12N4O2S/c21-20(22)14-5-1-4-13(9-14)15-6-7-16(19-18-15)23-11-12-3-2-8-17-10-12/h1-10H,11H2
InChIKeyXUQGMGPHIVIFLM-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.74
Rot. Bonds5

About 3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine

3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine (PubChem CID 7162172) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine.

Molecular Properties

Compound Name3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
PubChem CID7162172
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
SMILESO=[N+]([O-])c1cccc(-c2ccc(SCc3cccnc3)nn2)c1
InChIInChI=1S/C16H12N4O2S/c21-20(22)14-5-1-4-13(9-14)15-6-7-16(19-18-15)23-11-12-3-2-8-17-10-12/h1-10H,11H2
InChIKeyXUQGMGPHIVIFLM-UHFFFAOYSA-N
XLogP3.74
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Nitrobenzyl)sulfanyl]pyridine
CID 677063
3-Benzylsulfanyl-6-pyridin-2-ylpyridazine
CID 7207303
2-[(3-Nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 2092437
3-Benzylsulfanyl-6-pyridin-3-ylpyridazine
CID 7207304
3-(3-Nitrophenyl)-6-((pyridin-2-ylmethyl)thio)pyridazine
CID 16194847
2-[(2-Nitrobenzyl)thio]pyridine
CID 677064
3-(4-Ethylphenyl)-6-(pyridin-2-ylmethylsulfanyl)pyridazine
CID 7162180
1-(4-Nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone
CID 7207482
1-(4-Nitrophenyl)-2-((6-(pyridin-3-yl)pyridazin-3-yl)thio)ethanone
CID 7207483
2-((6-(pyridin-3-yl)pyridazin-3-yl)thio)-N-(m-tolyl)acetamide
CID 7222431
2-((6-(pyridin-2-yl)pyridazin-3-yl)thio)-N-(m-tolyl)acetamide
CID 16019297
3-(Pyridin-2-yl)-6-((pyridin-3-ylmethyl)thio)pyridazine
CID 7162435

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
The IUPAC name of 3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine (CID 7162172) is 3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine.
What is the SMILES notation for 3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
The canonical SMILES for 3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine is O=[N+]([O-])c1cccc(-c2ccc(SCc3cccnc3)nn2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
The InChIKey is XUQGMGPHIVIFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c21-20(22)14-5-1-4-13(9-14)15-6-7-16(19-18-15)23-11-12-3-2-8-17-10-12/h1-10H,11H2.
What are the key properties of 3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine?
3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine has a molecular weight of 324.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine is sourced from PubChem (CID 7162172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).