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

C16H9F3N4S2 — CID 71578245

IUPAC3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1cccc(Sc2ccc3nnc(-c4cccs4)n3n2)c1
InChIInChI=1S/C16H9F3N4S2/c17-16(18,19)10-3-1-4-11(9-10)25-14-7-6-13-20-21-15(23(13)22-14)12-5-2-8-24-12/h1-9H
InChIKeyLTQSXCVWJSGOEL-UHFFFAOYSA-N
MW378.40 g/mol
LogP5.02
Rot. Bonds3

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

3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 71578245) has the molecular formula C16H9F3N4S2 and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID71578245
Molecular FormulaC16H9F3N4S2
Molecular Weight378.40 g/mol
Exact Mass378.02
IUPAC Name3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1cccc(Sc2ccc3nnc(-c4cccs4)n3n2)c1
InChIInChI=1S/C16H9F3N4S2/c17-16(18,19)10-3-1-4-11(9-10)25-14-7-6-13-20-21-15(23(13)22-14)12-5-2-8-24-12/h1-9H
InChIKeyLTQSXCVWJSGOEL-UHFFFAOYSA-N
XLogP5.02
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 71578245) is 3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cccs4)n3n2)c1.
What is the InChIKey of 3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is LTQSXCVWJSGOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4S2/c17-16(18,19)10-3-1-4-11(9-10)25-14-7-6-13-20-21-15(23(13)22-14)12-5-2-8-24-12/h1-9H.
What are the key properties of 3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 378.40 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 71578245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).