2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C17H13F3N2O2S — CID 42973326

IUPAC2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C17H13F3N2O2S/c1-23-14-8-3-2-7-13(14)15-21-22-16(24-15)25-10-11-5-4-6-12(9-11)17(18,19)20/h2-9H,10H2,1H3
InChIKeyVZMQKDHERWXKEX-UHFFFAOYSA-N
MW366.36 g/mol
LogP5.06
Rot. Bonds5

About 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 42973326) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID42973326
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C17H13F3N2O2S/c1-23-14-8-3-2-7-13(14)15-21-22-16(24-15)25-10-11-5-4-6-12(9-11)17(18,19)20/h2-9H,10H2,1H3
InChIKeyVZMQKDHERWXKEX-UHFFFAOYSA-N
XLogP5.06
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 42973326) is 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccccc1-c1nnc(SCc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is VZMQKDHERWXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-23-14-8-3-2-7-13(14)15-21-22-16(24-15)25-10-11-5-4-6-12(9-11)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 366.36 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 42973326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).