2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole

C13H13F3N6OS — CID 133443890

IUPAC2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)o1
InChIInChI=1S/C13H13F3N6OS/c1-4-5-8-17-20-12(23-8)24-10-7(3)6(2)9-18-19-11(13(14,15)16)22(9)21-10/h4-5H2,1-3H3
InChIKeyXWAKCBRZAAURSY-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.25
Rot. Bonds4

About 2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole

2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole (PubChem CID 133443890) has the molecular formula C13H13F3N6OS and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole
PubChem CID133443890
Molecular FormulaC13H13F3N6OS
Molecular Weight358.35 g/mol
Exact Mass358.08
IUPAC Name2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)o1
InChIInChI=1S/C13H13F3N6OS/c1-4-5-8-17-20-12(23-8)24-10-7(3)6(2)9-18-19-11(13(14,15)16)22(9)21-10/h4-5H2,1-3H3
InChIKeyXWAKCBRZAAURSY-UHFFFAOYSA-N
XLogP3.25
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole (CID 133443890) is 2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole is CCCc1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)o1.
What is the InChIKey of 2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole?
The InChIKey is XWAKCBRZAAURSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6OS/c1-4-5-8-17-20-12(23-8)24-10-7(3)6(2)9-18-19-11(13(14,15)16)22(9)21-10/h4-5H2,1-3H3.
What are the key properties of 2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole?
2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole has a molecular weight of 358.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-propyl-1,3,4-oxadiazole is sourced from PubChem (CID 133443890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).