3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile

C8H7F3N4S — CID 106428687

IUPAC3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCCSC(F)(F)F
InChIInChI=1S/C8H7F3N4S/c9-8(10,11)16-4-3-13-7-6(5-12)1-2-14-15-7/h1-2H,3-4H2,(H,13,15)
InChIKeyGZLQASRDOWTKES-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.01
Rot. Bonds4

About 3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile

3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile (PubChem CID 106428687) has the molecular formula C8H7F3N4S and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile
PubChem CID106428687
Molecular FormulaC8H7F3N4S
Molecular Weight248.23 g/mol
Exact Mass248.03
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCCSC(F)(F)F
InChIInChI=1S/C8H7F3N4S/c9-8(10,11)16-4-3-13-7-6(5-12)1-2-14-15-7/h1-2H,3-4H2,(H,13,15)
InChIKeyGZLQASRDOWTKES-UHFFFAOYSA-N
XLogP2.01
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.01
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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Related Compounds

3-(Methylamino)pyridazine-4-carbonitrile
CID 46848635
3-(2,2,2-Trifluoroethylamino)pyridazine-4-carbonitrile
CID 80509327
3-[2-(2,2,2-Trifluoroethoxy)ethylamino]pyridazine-4-carbonitrile
CID 80509728
3-(3,3,3-Trifluoropropylamino)pyridazine-4-carbonitrile
CID 80509749
3-[Methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbonitrile
CID 80510034
3-[Ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 80510466
3-[Methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 80510520
3-[Propyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 80510563
3-[Propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 80510564
3-(3,3,3-Trifluoropropylamino)pyridazine-4-carbothioamide
CID 80511907
3-(2,2,2-Trifluoroethylamino)pyridazine-4-carbothioamide
CID 80512188
3-[[1-(2,2,2-Trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile
CID 80515386

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile (CID 106428687) is 3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile is N#Cc1ccnnc1NCCSC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile?
The InChIKey is GZLQASRDOWTKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4S/c9-8(10,11)16-4-3-13-7-6(5-12)1-2-14-15-7/h1-2H,3-4H2,(H,13,15).
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile?
3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile has a molecular weight of 248.23 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 106428687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).