3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

C18H11F3N4S — CID 2727432

IUPAC3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIInChI=1S/C18H11F3N4S/c19-18(20,21)13-7-4-8-14(11-13)26-16-10-9-15-22-23-17(25(15)24-16)12-5-2-1-3-6-12/h1-11H
InChIKeyLLCGJLKPEHQSDW-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.96
Rot. Bonds3

About 3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 2727432) has the molecular formula C18H11F3N4S and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID2727432
Molecular FormulaC18H11F3N4S
Molecular Weight372.38 g/mol
Exact Mass372.07
IUPAC Name3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIInChI=1S/C18H11F3N4S/c19-18(20,21)13-7-4-8-14(11-13)26-16-10-9-15-22-23-17(25(15)24-16)12-5-2-1-3-6-12/h1-11H
InChIKeyLLCGJLKPEHQSDW-UHFFFAOYSA-N
XLogP4.96
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 2727432) is 3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccccc4)n3n2)c1.
What is the InChIKey of 3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is LLCGJLKPEHQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4S/c19-18(20,21)13-7-4-8-14(11-13)26-16-10-9-15-22-23-17(25(15)24-16)12-5-2-1-3-6-12/h1-11H.
What are the key properties of 3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 372.38 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 2727432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).