2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole

C20H13FN6OS — CID 133425711

IUPAC2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(Sc2ccc3nnc(-c4ccccc4F)n3n2)o1
InChIInChI=1S/C20H13FN6OS/c1-12-6-2-3-7-13(12)19-24-25-20(28-19)29-17-11-10-16-22-23-18(27(16)26-17)14-8-4-5-9-15(14)21/h2-11H,1H3
InChIKeyCHINOGWSKDTVCF-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.44
Rot. Bonds4

About 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole

2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole (PubChem CID 133425711) has the molecular formula C20H13FN6OS and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
PubChem CID133425711
Molecular FormulaC20H13FN6OS
Molecular Weight404.43 g/mol
Exact Mass404.09
IUPAC Name2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(Sc2ccc3nnc(-c4ccccc4F)n3n2)o1
InChIInChI=1S/C20H13FN6OS/c1-12-6-2-3-7-13(12)19-24-25-20(28-19)29-17-11-10-16-22-23-18(27(16)26-17)14-8-4-5-9-15(14)21/h2-11H,1H3
InChIKeyCHINOGWSKDTVCF-UHFFFAOYSA-N
XLogP4.44
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-chlorophenyl)-5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole
CID 133425826
2-(2-chlorophenyl)-5-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,3,4-oxadiazole
CID 133488544
3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile
CID 133430110
2-(2-methylphenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 19060529
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
6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43144392
5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 133426563
[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate
CID 133424878
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
ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 86701046
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole (CID 133425711) is 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole is Cc1ccccc1-c1nnc(Sc2ccc3nnc(-c4ccccc4F)n3n2)o1.
What is the InChIKey of 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is CHINOGWSKDTVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6OS/c1-12-6-2-3-7-13(12)19-24-25-20(28-19)29-17-11-10-16-22-23-18(27(16)26-17)14-8-4-5-9-15(14)21/h2-11H,1H3.
What are the key properties of 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 404.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 133425711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).