N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C12H10F3N5S — CID 39313139

IUPACN-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCCc3cccs3)nn12
InChIInChI=1S/C12H10F3N5S/c13-12(14,15)11-18-17-10-4-3-9(19-20(10)11)16-6-5-8-2-1-7-21-8/h1-4,7H,5-6H2,(H,16,19)
InChIKeyOSNNSARXYRMMSR-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.86
Rot. Bonds4

About N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 39313139) has the molecular formula C12H10F3N5S and a molecular weight of 313.31 g/mol. Its IUPAC name is N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID39313139
Molecular FormulaC12H10F3N5S
Molecular Weight313.31 g/mol
Exact Mass313.06
IUPAC NameN-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCCc3cccs3)nn12
InChIInChI=1S/C12H10F3N5S/c13-12(14,15)11-18-17-10-4-3-9(19-20(10)11)16-6-5-8-2-1-7-21-8/h1-4,7H,5-6H2,(H,16,19)
InChIKeyOSNNSARXYRMMSR-UHFFFAOYSA-N
XLogP2.86
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 39313139) is N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NCCc3cccs3)nn12.
What is the InChIKey of N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is OSNNSARXYRMMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5S/c13-12(14,15)11-18-17-10-4-3-9(19-20(10)11)16-6-5-8-2-1-7-21-8/h1-4,7H,5-6H2,(H,16,19).
What are the key properties of N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 313.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 39313139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).