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

C18H10F4N4S — CID 71578843

IUPAC3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(-c2nnc3ccc(Sc4cccc(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C18H10F4N4S/c19-13-6-4-11(5-7-13)17-24-23-15-8-9-16(25-26(15)17)27-14-3-1-2-12(10-14)18(20,21)22/h1-10H
InChIKeyVMNPTFKIDFNTRA-UHFFFAOYSA-N
MW390.37 g/mol
LogP5.10
Rot. Bonds3

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

3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 71578843) has the molecular formula C18H10F4N4S and a molecular weight of 390.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID71578843
Molecular FormulaC18H10F4N4S
Molecular Weight390.37 g/mol
Exact Mass390.06
IUPAC Name3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(-c2nnc3ccc(Sc4cccc(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C18H10F4N4S/c19-13-6-4-11(5-7-13)17-24-23-15-8-9-16(25-26(15)17)27-14-3-1-2-12(10-14)18(20,21)22/h1-10H
InChIKeyVMNPTFKIDFNTRA-UHFFFAOYSA-N
XLogP5.10
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.37
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 71578843) is 3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is Fc1ccc(-c2nnc3ccc(Sc4cccc(C(F)(F)F)c4)nn23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is VMNPTFKIDFNTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N4S/c19-13-6-4-11(5-7-13)17-24-23-15-8-9-16(25-26(15)17)27-14-3-1-2-12(10-14)18(20,21)22/h1-10H.
What are the key properties of 3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 390.37 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 71578843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).