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

C16H11F3N2OS — CID 53495036

IUPAC2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccccc1-c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)13-9-5-4-8-12(13)14-20-21-15(22-14)23-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyZTURXOOQJRXGND-UHFFFAOYSA-N
MW336.34 g/mol
LogP5.05
Rot. Bonds4

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

2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 53495036) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID53495036
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccccc1-c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)13-9-5-4-8-12(13)14-20-21-15(22-14)23-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyZTURXOOQJRXGND-UHFFFAOYSA-N
XLogP5.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[[4-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 3165512
2-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 859809
2-benzylsulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 562598
2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 42973326
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 858959
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 856412
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
2-(2-methoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 33343001
2-(2-methylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 15957134
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 53495036) is 2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is FC(F)(F)c1ccccc1-c1nnc(SCc2ccccc2)o1.
What is the InChIKey of 2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is ZTURXOOQJRXGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c17-16(18,19)13-9-5-4-8-12(13)14-20-21-15(22-14)23-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 336.34 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 53495036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).