3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

C17H13F3N2OS — CID 135370321

IUPAC3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)ccc1SCc1ccccc1
InChIInChI=1S/C17H13F3N2OS/c1-11-9-13(15-21-16(23-22-15)17(18,19)20)7-8-14(11)24-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyJLXIPMVHEKRADJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP5.36
Rot. Bonds4

About 3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 135370321) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID135370321
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)ccc1SCc1ccccc1
InChIInChI=1S/C17H13F3N2OS/c1-11-9-13(15-21-16(23-22-15)17(18,19)20)7-8-14(11)24-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyJLXIPMVHEKRADJ-UHFFFAOYSA-N
XLogP5.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 135370321) is 3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(-c2noc(C(F)(F)F)n2)ccc1SCc1ccccc1.
What is the InChIKey of 3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is JLXIPMVHEKRADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c1-11-9-13(15-21-16(23-22-15)17(18,19)20)7-8-14(11)24-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 350.37 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 135370321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).