3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

C13H13F3N2OS — CID 135370360

IUPAC3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)Sc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H13F3N2OS/c1-12(2,3)20-9-6-4-8(5-7-9)10-17-11(19-18-10)13(14,15)16/h4-7H,1-3H3
InChIKeyOYEXBEKOSSNFDE-UHFFFAOYSA-N
MW302.32 g/mol
LogP4.65
Rot. Bonds2

About 3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 135370360) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID135370360
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)Sc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H13F3N2OS/c1-12(2,3)20-9-6-4-8(5-7-9)10-17-11(19-18-10)13(14,15)16/h4-7H,1-3H3
InChIKeyOYEXBEKOSSNFDE-UHFFFAOYSA-N
XLogP4.65
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]hydroxylamine
CID 137313932
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370356
[(1R)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] carbamate
CID 142514355
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
CID 155192965
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
N,2-dimethyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 146270650
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624
4-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentanamide
CID 178181266
N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine
CID 159614709
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 135370360) is 3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is CC(C)(C)Sc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is OYEXBEKOSSNFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-12(2,3)20-9-6-4-8(5-7-9)10-17-11(19-18-10)13(14,15)16/h4-7H,1-3H3.
What are the key properties of 3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 302.32 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 135370360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).