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

C19H17F3N2O3S — CID 30849082

IUPAC3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(S(=O)(=O)Cc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1C
InChIInChI=1S/C19H17F3N2O3S/c1-11-7-13(3)16(8-12(11)2)28(25,26)10-17-23-18(24-27-17)14-5-4-6-15(9-14)19(20,21)22/h4-9H,10H2,1-3H3
InChIKeyREBHBEYPZUAHPM-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.65
Rot. Bonds4

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

3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole (PubChem CID 30849082) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
PubChem CID30849082
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(S(=O)(=O)Cc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1C
InChIInChI=1S/C19H17F3N2O3S/c1-11-7-13(3)16(8-12(11)2)28(25,26)10-17-23-18(24-27-17)14-5-4-6-15(9-14)19(20,21)22/h4-9H,10H2,1-3H3
InChIKeyREBHBEYPZUAHPM-UHFFFAOYSA-N
XLogP4.65
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole (CID 30849082) is 3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole is Cc1cc(C)c(S(=O)(=O)Cc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1C.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The InChIKey is REBHBEYPZUAHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-11-7-13(3)16(8-12(11)2)28(25,26)10-17-23-18(24-27-17)14-5-4-6-15(9-14)19(20,21)22/h4-9H,10H2,1-3H3.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole has a molecular weight of 410.42 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 30849082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).