2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole

C13H12F3N7S — CID 17417553

IUPAC2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole
SMILESFC(F)(F)c1nnc2ccc(N3CCN(c4nccs4)CC3)nn12
InChIInChI=1S/C13H12F3N7S/c14-13(15,16)11-19-18-9-1-2-10(20-23(9)11)21-4-6-22(7-5-21)12-17-3-8-24-12/h1-3,8H,4-7H2
InChIKeyYLNBUXVTBPOJRA-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.93
Rot. Bonds2

About 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole

2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole (PubChem CID 17417553) has the molecular formula C13H12F3N7S and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole
PubChem CID17417553
Molecular FormulaC13H12F3N7S
Molecular Weight355.35 g/mol
Exact Mass355.08
IUPAC Name2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole
SMILESFC(F)(F)c1nnc2ccc(N3CCN(c4nccs4)CC3)nn12
InChIInChI=1S/C13H12F3N7S/c14-13(15,16)11-19-18-9-1-2-10(20-23(9)11)21-4-6-22(7-5-21)12-17-3-8-24-12/h1-3,8H,4-7H2
InChIKeyYLNBUXVTBPOJRA-UHFFFAOYSA-N
XLogP1.93
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole (CID 17417553) is 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole is FC(F)(F)c1nnc2ccc(N3CCN(c4nccs4)CC3)nn12.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is YLNBUXVTBPOJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7S/c14-13(15,16)11-19-18-9-1-2-10(20-23(9)11)21-4-6-22(7-5-21)12-17-3-8-24-12/h1-3,8H,4-7H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole?
2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 355.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 17417553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).