6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C13H9F3N4OS — CID 6404577

IUPAC6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(SCc3cccc(C(F)(F)F)c3)nn12
InChIInChI=1S/C13H9F3N4OS/c14-13(15,16)9-3-1-2-8(6-9)7-22-11-5-4-10-17-18-12(21)20(10)19-11/h1-6H,7H2,(H,18,21)
InChIKeyLFHYTZDZQIPWRG-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.73
Rot. Bonds3

About 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 6404577) has the molecular formula C13H9F3N4OS and a molecular weight of 326.30 g/mol. Its IUPAC name is 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID6404577
Molecular FormulaC13H9F3N4OS
Molecular Weight326.30 g/mol
Exact Mass326.04
IUPAC Name6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(SCc3cccc(C(F)(F)F)c3)nn12
InChIInChI=1S/C13H9F3N4OS/c14-13(15,16)9-3-1-2-8(6-9)7-22-11-5-4-10-17-18-12(21)20(10)19-11/h1-6H,7H2,(H,18,21)
InChIKeyLFHYTZDZQIPWRG-UHFFFAOYSA-N
XLogP2.73
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 6404577) is 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(SCc3cccc(C(F)(F)F)c3)nn12.
What is the InChIKey of 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is LFHYTZDZQIPWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4OS/c14-13(15,16)9-3-1-2-8(6-9)7-22-11-5-4-10-17-18-12(21)20(10)19-11/h1-6H,7H2,(H,18,21).
What are the key properties of 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 326.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 6404577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).