3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

C12H9FN4S — CID 3240544

IUPAC3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCSc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C12H9FN4S/c1-18-11-6-5-10-14-15-12(17(10)16-11)8-3-2-4-9(13)7-8/h2-7H,1H3
InChIKeyKXXASWDXOOTDIC-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.65
Rot. Bonds2

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

3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 3240544) has the molecular formula C12H9FN4S and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID3240544
Molecular FormulaC12H9FN4S
Molecular Weight260.30 g/mol
Exact Mass260.05
IUPAC Name3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCSc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C12H9FN4S/c1-18-11-6-5-10-14-15-12(17(10)16-11)8-3-2-4-9(13)7-8/h2-7H,1H3
InChIKeyKXXASWDXOOTDIC-UHFFFAOYSA-N
XLogP2.65
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-6-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo(4,3-b)pyridazine
CID 107950
6-[(4-Fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
2-[(3-Fluorobenzyl)thio]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 3305316
6-((3-Fluorobenzyl)thio)-3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190718
3-(Ethylthio)-6-(p-tolyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217462
6-(4-Methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531404
2-(4-Fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 804443
6-(Azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 20877999
3-Phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 2727432
3-Phenyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 9550434
3Ethyl-6-(alpha,alpha,alpha-trifluoro-m-tolyl)-1,2,4-triazolo[4,3-b]pyridazine
CID 9971560
3-Methyl-6-phenyl[1,2,4]triazolo[4,3-b]pyridazine
CID 12726814

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 3240544) is 3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is CSc1ccc2nnc(-c3cccc(F)c3)n2n1.
What is the InChIKey of 3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KXXASWDXOOTDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4S/c1-18-11-6-5-10-14-15-12(17(10)16-11)8-3-2-4-9(13)7-8/h2-7H,1H3.
What are the key properties of 3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 260.30 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 3240544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).