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

C16H17F3N6OS — CID 16581966

IUPACN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCC(c3cccs3)N3CCOCC3)nn12
InChIInChI=1S/C16H17F3N6OS/c17-16(18,19)15-22-21-14-4-3-13(23-25(14)15)20-10-11(12-2-1-9-27-12)24-5-7-26-8-6-24/h1-4,9,11H,5-8,10H2,(H,20,23)
InChIKeyPYNWMDDSHVVPFP-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.69
Rot. Bonds5

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

N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 16581966) has the molecular formula C16H17F3N6OS and a molecular weight of 398.41 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID16581966
Molecular FormulaC16H17F3N6OS
Molecular Weight398.41 g/mol
Exact Mass398.11
IUPAC NameN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCC(c3cccs3)N3CCOCC3)nn12
InChIInChI=1S/C16H17F3N6OS/c17-16(18,19)15-22-21-14-4-3-13(23-25(14)15)20-10-11(12-2-1-9-27-12)24-5-7-26-8-6-24/h1-4,9,11H,5-8,10H2,(H,20,23)
InChIKeyPYNWMDDSHVVPFP-UHFFFAOYSA-N
XLogP2.69
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 16581966) is N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NCC(c3cccs3)N3CCOCC3)nn12.
What is the InChIKey of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is PYNWMDDSHVVPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6OS/c17-16(18,19)15-22-21-14-4-3-13(23-25(14)15)20-10-11(12-2-1-9-27-12)24-5-7-26-8-6-24/h1-4,9,11H,5-8,10H2,(H,20,23).
What are the key properties of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 398.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 16581966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).