3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole

C13H13F3N2O2S — CID 56783992

IUPAC3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)S(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H13F3N2O2S/c1-8(12-17-9(2)18-20-12)21(19)7-10-4-3-5-11(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyLGVIYDCNGODAML-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.41
Rot. Bonds4

About 3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole

3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole (PubChem CID 56783992) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole
PubChem CID56783992
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)S(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H13F3N2O2S/c1-8(12-17-9(2)18-20-12)21(19)7-10-4-3-5-11(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyLGVIYDCNGODAML-UHFFFAOYSA-N
XLogP3.41
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine
CID 75358121
5-methyl-3-[[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95593600
N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 52800488
N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 166203944
1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 51113119
3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55531129
(2R)-N-propyl-2-[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]propanamide
CID 95330378
4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine
CID 81195470
(2R)-N-phenyl-2-[(R)-[3-(trifluoromethyl)phenyl]methylsulfinyl]propanamide
CID 95330395
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 12569663
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole (CID 56783992) is 3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole is Cc1noc(C(C)S(=O)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is LGVIYDCNGODAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-8(12-17-9(2)18-20-12)21(19)7-10-4-3-5-11(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole?
3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 318.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56783992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).