3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine

C7H9F3N4S — CID 106433902

IUPAC3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine
SMILESNc1ccc(NCCSC(F)(F)F)nn1
InChIInChI=1S/C7H9F3N4S/c8-7(9,10)15-4-3-12-6-2-1-5(11)13-14-6/h1-2H,3-4H2,(H2,11,13)(H,12,14)
InChIKeyXLNYRFCCNHCQHL-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.72
Rot. Bonds4

About 3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine

3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine (PubChem CID 106433902) has the molecular formula C7H9F3N4S and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine.

Molecular Properties

Compound Name3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine
PubChem CID106433902
Molecular FormulaC7H9F3N4S
Molecular Weight238.24 g/mol
Exact Mass238.05
IUPAC Name3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine
SMILESNc1ccc(NCCSC(F)(F)F)nn1
InChIInChI=1S/C7H9F3N4S/c8-7(9,10)15-4-3-12-6-2-1-5(11)13-14-6/h1-2H,3-4H2,(H2,11,13)(H,12,14)
InChIKeyXLNYRFCCNHCQHL-UHFFFAOYSA-N
XLogP1.72
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
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-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine?
The IUPAC name of 3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine (CID 106433902) is 3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine.
What is the SMILES notation for 3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine?
The canonical SMILES for 3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine is Nc1ccc(NCCSC(F)(F)F)nn1.
What is the InChIKey of 3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine?
The InChIKey is XLNYRFCCNHCQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4S/c8-7(9,10)15-4-3-12-6-2-1-5(11)13-14-6/h1-2H,3-4H2,(H2,11,13)(H,12,14).
What are the key properties of 3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine?
3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine has a molecular weight of 238.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3,6-diamine is sourced from PubChem (CID 106433902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).