8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane

C21H22F3N5S — CID 139427733

About 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane

8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane (PubChem CID 139427733) has the molecular formula C21H22F3N5S and a molecular weight of 433.50 g/mol. Its IUPAC name is 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
• PubChem CID: 139427733
• Molecular Formula: C21H22F3N5S
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.15
• IUPAC Name: 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
• SMILES: FC(F)(F)c1cccc(Sc2cnc(N3CCC4(CCCC4)CC3)n3ncnc23)c1
• InChI: InChI=1S/C21H22F3N5S/c22-21(23,24)15-4-3-5-16(12-15)30-17-13-25-19(29-18(17)26-14-27-29)28-10-8-20(9-11-28)6-1-2-7-20/h3-5,12-14H,1-2,6-11H2
• InChIKey: WZFPWECHFRPDNO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 46.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.50
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane?

The IUPAC name of 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane (CID 139427733) is 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane.

What is the SMILES notation for 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane?

The canonical SMILES for 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane is FC(F)(F)c1cccc(Sc2cnc(N3CCC4(CCCC4)CC3)n3ncnc23)c1.

What is the InChIKey of 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane?

The InChIKey is WZFPWECHFRPDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5S/c22-21(23,24)15-4-3-5-16(12-15)30-17-13-25-19(29-18(17)26-14-27-29)28-10-8-20(9-11-28)6-1-2-7-20/h3-5,12-14H,1-2,6-11H2.

What are the key properties of 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane?

8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane has a molecular weight of 433.50 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 139427733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).