6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H12F4N4OS — CID 985799

About 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985799) has the molecular formula C18H12F4N4OS and a molecular weight of 408.38 g/mol. Its IUPAC name is 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 985799
• Molecular Formula: C18H12F4N4OS
• Molecular Weight: 408.38 g/mol
• Exact Mass: 408.07
• IUPAC Name: 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: C[C@@H](Oc1ccc(F)cc1)c1nn2c(-c3ccc(C(F)(F)F)cc3)nnc2s1
• InChI: InChI=1S/C18H12F4N4OS/c1-10(27-14-8-6-13(19)7-9-14)16-25-26-15(23-24-17(26)28-16)11-2-4-12(5-3-11)18(20,21)22/h2-10H,1H3/t10-/m1/s1
• InChIKey: OTDKIMQQTVAJRM-SNVBAGLBSA-N
• XLogP: 5.15
• TPSA: 52.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.38
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985799) is 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C[C@@H](Oc1ccc(F)cc1)c1nn2c(-c3ccc(C(F)(F)F)cc3)nnc2s1.

What is the InChIKey of 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is OTDKIMQQTVAJRM-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H12F4N4OS/c1-10(27-14-8-6-13(19)7-9-14)16-25-26-15(23-24-17(26)28-16)11-2-4-12(5-3-11)18(20,21)22/h2-10H,1H3/t10-/m1/s1.

What are the key properties of 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 408.38 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).