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

C11H8F3N5S — CID 47135665

IUPACN-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCc3cccs3)nn12
InChIInChI=1S/C11H8F3N5S/c12-11(13,14)10-17-16-9-4-3-8(18-19(9)10)15-6-7-2-1-5-20-7/h1-5H,6H2,(H,15,18)
InChIKeyPLISUXXIKXFPDZ-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.82
Rot. Bonds3

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

N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 47135665) has the molecular formula C11H8F3N5S and a molecular weight of 299.28 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID47135665
Molecular FormulaC11H8F3N5S
Molecular Weight299.28 g/mol
Exact Mass299.05
IUPAC NameN-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCc3cccs3)nn12
InChIInChI=1S/C11H8F3N5S/c12-11(13,14)10-17-16-9-4-3-8(18-19(9)10)15-6-7-2-1-5-20-7/h1-5H,6H2,(H,15,18)
InChIKeyPLISUXXIKXFPDZ-UHFFFAOYSA-N
XLogP2.82
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 47135665) is N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NCc3cccs3)nn12.
What is the InChIKey of N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is PLISUXXIKXFPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5S/c12-11(13,14)10-17-16-9-4-3-8(18-19(9)10)15-6-7-2-1-5-20-7/h1-5H,6H2,(H,15,18).
What are the key properties of N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 299.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 47135665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).