3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile

C9H11N3OS — CID 80515644

IUPAC3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile
SMILESCOCCCSc1nnccc1C#N
InChIInChI=1S/C9H11N3OS/c1-13-5-2-6-14-9-8(7-10)3-4-11-12-9/h3-4H,2,5-6H2,1H3
InChIKeyBQFXLYWDXUWGBY-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.48
Rot. Bonds5

About 3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile

3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile (PubChem CID 80515644) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile
PubChem CID80515644
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile
SMILESCOCCCSc1nnccc1C#N
InChIInChI=1S/C9H11N3OS/c1-13-5-2-6-14-9-8(7-10)3-4-11-12-9/h3-4H,2,5-6H2,1H3
InChIKeyBQFXLYWDXUWGBY-UHFFFAOYSA-N
XLogP1.48
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile?
The IUPAC name of 3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile (CID 80515644) is 3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile is COCCCSc1nnccc1C#N.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile?
The InChIKey is BQFXLYWDXUWGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-13-5-2-6-14-9-8(7-10)3-4-11-12-9/h3-4H,2,5-6H2,1H3.
What are the key properties of 3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile?
3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)pyridazine-4-carbonitrile is sourced from PubChem (CID 80515644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).