6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C20H15FN8S — CID 133426988

IUPAC6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCn1c(Sc2ccc3nnc(-c4ccccc4F)n3n2)nnc1-c1ccncc1
InChIInChI=1S/C20H15FN8S/c1-2-28-18(13-9-11-22-12-10-13)24-26-20(28)30-17-8-7-16-23-25-19(29(16)27-17)14-5-3-4-6-15(14)21/h3-12H,2H2,1H3
InChIKeyFDBSLOGWHOKULK-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.76
Rot. Bonds5

About 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133426988) has the molecular formula C20H15FN8S and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133426988
Molecular FormulaC20H15FN8S
Molecular Weight418.46 g/mol
Exact Mass418.11
IUPAC Name6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCn1c(Sc2ccc3nnc(-c4ccccc4F)n3n2)nnc1-c1ccncc1
InChIInChI=1S/C20H15FN8S/c1-2-28-18(13-9-11-22-12-10-13)24-26-20(28)30-17-8-7-16-23-25-19(29(16)27-17)14-5-3-4-6-15(14)21/h3-12H,2H2,1H3
InChIKeyFDBSLOGWHOKULK-UHFFFAOYSA-N
XLogP3.76
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

3-(2-fluorophenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133427204
6-ethylsulfanyl-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190804
3-(difluoromethyl)-6-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133427367
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 126122361
2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 133425711
3-(difluoromethyl)-6-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133443978
3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile
CID 133430110
ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 86701046
2-(4-chlorophenyl)-5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole
CID 133425826
[4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385468
6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 2727433
6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43144392

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133426988) is 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is CCn1c(Sc2ccc3nnc(-c4ccccc4F)n3n2)nnc1-c1ccncc1.
What is the InChIKey of 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FDBSLOGWHOKULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN8S/c1-2-28-18(13-9-11-22-12-10-13)24-26-20(28)30-17-8-7-16-23-25-19(29(16)27-17)14-5-3-4-6-15(14)21/h3-12H,2H2,1H3.
What are the key properties of 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 418.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133426988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).