5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile

C12H15F3N4S — CID 103756501

IUPAC5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NCCSC(F)(F)F)c(C#N)c1CC
InChIInChI=1S/C12H15F3N4S/c1-3-8-9(7-16)11(19-18-10(8)4-2)17-5-6-20-12(13,14)15/h3-6H2,1-2H3,(H,17,19)
InChIKeyUQCZJQUYVFRJMP-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.14
Rot. Bonds6

About 5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile

5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile (PubChem CID 103756501) has the molecular formula C12H15F3N4S and a molecular weight of 304.34 g/mol. Its IUPAC name is 5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile
PubChem CID103756501
Molecular FormulaC12H15F3N4S
Molecular Weight304.34 g/mol
Exact Mass304.10
IUPAC Name5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NCCSC(F)(F)F)c(C#N)c1CC
InChIInChI=1S/C12H15F3N4S/c1-3-8-9(7-16)11(19-18-10(8)4-2)17-5-6-20-12(13,14)15/h3-6H2,1-2H3,(H,17,19)
InChIKeyUQCZJQUYVFRJMP-UHFFFAOYSA-N
XLogP3.14
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
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 5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile (CID 103756501) is 5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile is CCc1nnc(NCCSC(F)(F)F)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile?
The InChIKey is UQCZJQUYVFRJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4S/c1-3-8-9(7-16)11(19-18-10(8)4-2)17-5-6-20-12(13,14)15/h3-6H2,1-2H3,(H,17,19).
What are the key properties of 5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile?
5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile has a molecular weight of 304.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 103756501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).