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

C9H4F3N5S2 — CID 47370961

IUPAC2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole
SMILESFC(F)(F)c1nnc2ccc(Sc3nccs3)nn12
InChIInChI=1S/C9H4F3N5S2/c10-9(11,12)7-15-14-5-1-2-6(16-17(5)7)19-8-13-3-4-18-8/h1-4H
InChIKeyFJLNAJFIOMUEKH-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.75
Rot. Bonds2

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

2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole (PubChem CID 47370961) has the molecular formula C9H4F3N5S2 and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole
PubChem CID47370961
Molecular FormulaC9H4F3N5S2
Molecular Weight303.29 g/mol
Exact Mass302.99
IUPAC Name2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole
SMILESFC(F)(F)c1nnc2ccc(Sc3nccs3)nn12
InChIInChI=1S/C9H4F3N5S2/c10-9(11,12)7-15-14-5-1-2-6(16-17(5)7)19-8-13-3-4-18-8/h1-4H
InChIKeyFJLNAJFIOMUEKH-UHFFFAOYSA-N
XLogP2.75
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole?
The IUPAC name of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole (CID 47370961) is 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole?
The canonical SMILES for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole is FC(F)(F)c1nnc2ccc(Sc3nccs3)nn12.
What is the InChIKey of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole?
The InChIKey is FJLNAJFIOMUEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N5S2/c10-9(11,12)7-15-14-5-1-2-6(16-17(5)7)19-8-13-3-4-18-8/h1-4H.
What are the key properties of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole?
2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole has a molecular weight of 303.29 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole is sourced from PubChem (CID 47370961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).