5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile

C12H17N3S — CID 107749320

IUPAC5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile
SMILESCc1nnc(SC(C)C(C)C)c(C#N)c1C
InChIInChI=1S/C12H17N3S/c1-7(2)10(5)16-12-11(6-13)8(3)9(4)14-15-12/h7,10H,1-5H3
InChIKeySOSNEWYCPOVGEV-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.10
Rot. Bonds3

About 5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile

5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile (PubChem CID 107749320) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile
PubChem CID107749320
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile
SMILESCc1nnc(SC(C)C(C)C)c(C#N)c1C
InChIInChI=1S/C12H17N3S/c1-7(2)10(5)16-12-11(6-13)8(3)9(4)14-15-12/h7,10H,1-5H3
InChIKeySOSNEWYCPOVGEV-UHFFFAOYSA-N
XLogP3.10
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile (CID 107749320) is 5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile is Cc1nnc(SC(C)C(C)C)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile?
The InChIKey is SOSNEWYCPOVGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-7(2)10(5)16-12-11(6-13)8(3)9(4)14-15-12/h7,10H,1-5H3.
What are the key properties of 5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile?
5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile has a molecular weight of 235.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile is sourced from PubChem (CID 107749320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).