5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C16H15F3N4O2S2 — CID 55984797

About 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 55984797) has the molecular formula C16H15F3N4O2S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 55984797
• Molecular Formula: C16H15F3N4O2S2
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.06
• IUPAC Name: 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• SMILES: CC(C)Oc1nnc(SC(C)c2nc(-c3cccc(C(F)(F)F)c3)no2)s1
• InChI: InChI=1S/C16H15F3N4O2S2/c1-8(2)24-14-21-22-15(27-14)26-9(3)13-20-12(23-25-13)10-5-4-6-11(7-10)16(17,18)19/h4-9H,1-3H3
• InChIKey: KIBIWBSWZYCSPW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 73.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 55984797) is 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CC(C)Oc1nnc(SC(C)c2nc(-c3cccc(C(F)(F)F)c3)no2)s1.

What is the InChIKey of 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The InChIKey is KIBIWBSWZYCSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S2/c1-8(2)24-14-21-22-15(27-14)26-9(3)13-20-12(23-25-13)10-5-4-6-11(7-10)16(17,18)19/h4-9H,1-3H3.

What are the key properties of 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 416.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55984797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).