2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole

C9H6F3N5S2 — CID 627694

IUPAC2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole
SMILESFC(F)(F)c1nnc2ccc(SC3=NCCS3)nn12
InChIInChI=1S/C9H6F3N5S2/c10-9(11,12)7-15-14-5-1-2-6(16-17(5)7)19-8-13-3-4-18-8/h1-2H,3-4H2
InChIKeyZOLDTGAPRDHFCW-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.34
Rot. Bonds1

About 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole

2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole (PubChem CID 627694) has the molecular formula C9H6F3N5S2 and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole
PubChem CID627694
Molecular FormulaC9H6F3N5S2
Molecular Weight305.31 g/mol
Exact Mass305.00
IUPAC Name2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole
SMILESFC(F)(F)c1nnc2ccc(SC3=NCCS3)nn12
InChIInChI=1S/C9H6F3N5S2/c10-9(11,12)7-15-14-5-1-2-6(16-17(5)7)19-8-13-3-4-18-8/h1-2H,3-4H2
InChIKeyZOLDTGAPRDHFCW-UHFFFAOYSA-N
XLogP2.34
TPSA55.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole (CID 627694) is 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole is FC(F)(F)c1nnc2ccc(SC3=NCCS3)nn12.
What is the InChIKey of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is ZOLDTGAPRDHFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5S2/c10-9(11,12)7-15-14-5-1-2-6(16-17(5)7)19-8-13-3-4-18-8/h1-2H,3-4H2.
What are the key properties of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole?
2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 305.31 g/mol, XLogP of 2.34, 1 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]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 627694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).