2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole

C12H11F3N6OS — CID 56783641

IUPAC2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)o1
InChIInChI=1S/C12H11F3N6OS/c1-11(2,3)9-18-19-10(22-9)23-7-5-4-6-16-17-8(12(13,14)15)21(6)20-7/h4-5H,1-3H3
InChIKeyPBHGPBIAFMOROU-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.97
Rot. Bonds2

About 2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole

2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole (PubChem CID 56783641) has the molecular formula C12H11F3N6OS and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole
PubChem CID56783641
Molecular FormulaC12H11F3N6OS
Molecular Weight344.32 g/mol
Exact Mass344.07
IUPAC Name2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)o1
InChIInChI=1S/C12H11F3N6OS/c1-11(2,3)9-18-19-10(22-9)23-7-5-4-6-16-17-8(12(13,14)15)21(6)20-7/h4-5H,1-3H3
InChIKeyPBHGPBIAFMOROU-UHFFFAOYSA-N
XLogP2.97
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole (CID 56783641) is 2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole is CC(C)(C)c1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)o1.
What is the InChIKey of 2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole?
The InChIKey is PBHGPBIAFMOROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6OS/c1-11(2,3)9-18-19-10(22-9)23-7-5-4-6-16-17-8(12(13,14)15)21(6)20-7/h4-5H,1-3H3.
What are the key properties of 2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole?
2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole has a molecular weight of 344.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56783641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).