2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole

C16H12F3N3O2S — CID 2746462

IUPAC2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole
SMILESFC(F)(F)COc1ccc(-c2nnc(SCc3ccccc3)o2)cn1
InChIInChI=1S/C16H12F3N3O2S/c17-16(18,19)10-23-13-7-6-12(8-20-13)14-21-22-15(24-14)25-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyKOPCTAFDAJUFTD-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.36
Rot. Bonds6

About 2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole

2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole (PubChem CID 2746462) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole
PubChem CID2746462
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole
SMILESFC(F)(F)COc1ccc(-c2nnc(SCc3ccccc3)o2)cn1
InChIInChI=1S/C16H12F3N3O2S/c17-16(18,19)10-23-13-7-6-12(8-20-13)14-21-22-15(24-14)25-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyKOPCTAFDAJUFTD-UHFFFAOYSA-N
XLogP4.36
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole (CID 2746462) is 2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole is FC(F)(F)COc1ccc(-c2nnc(SCc3ccccc3)o2)cn1.
What is the InChIKey of 2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is KOPCTAFDAJUFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c17-16(18,19)10-23-13-7-6-12(8-20-13)14-21-22-15(24-14)25-9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole?
2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 367.35 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2746462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).