4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine

C14H15F3N8OS — CID 55532299

IUPAC4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCCn1c(Sc2ccc3nnc(C(F)(F)F)n3n2)nnc1N1CCOCC1
InChIInChI=1S/C14H15F3N8OS/c1-2-24-12(23-5-7-26-8-6-23)20-21-13(24)27-10-4-3-9-18-19-11(14(15,16)17)25(9)22-10/h3-4H,2,5-8H2,1H3
InChIKeyBRYVVXNNHQQOJL-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.74
Rot. Bonds4

About 4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine

4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 55532299) has the molecular formula C14H15F3N8OS and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID55532299
Molecular FormulaC14H15F3N8OS
Molecular Weight400.39 g/mol
Exact Mass400.10
IUPAC Name4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCCn1c(Sc2ccc3nnc(C(F)(F)F)n3n2)nnc1N1CCOCC1
InChIInChI=1S/C14H15F3N8OS/c1-2-24-12(23-5-7-26-8-6-23)20-21-13(24)27-10-4-3-9-18-19-11(14(15,16)17)25(9)22-10/h3-4H,2,5-8H2,1H3
InChIKeyBRYVVXNNHQQOJL-UHFFFAOYSA-N
XLogP1.74
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 55532299) is 4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine is CCn1c(Sc2ccc3nnc(C(F)(F)F)n3n2)nnc1N1CCOCC1.
What is the InChIKey of 4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is BRYVVXNNHQQOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N8OS/c1-2-24-12(23-5-7-26-8-6-23)20-21-13(24)27-10-4-3-9-18-19-11(14(15,16)17)25(9)22-10/h3-4H,2,5-8H2,1H3.
What are the key properties of 4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 400.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 55532299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).