5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole

C16H19F3N2O3S — CID 66662609

IUPAC5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H19F3N2O3S/c1-14(2,3)13-20-12(21-24-13)15(4,5)25(22,23)11-8-6-10(7-9-11)16(17,18)19/h6-9H,1-5H3
InChIKeyZYDLTORVNAQNSV-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.09
Rot. Bonds3

About 5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole

5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole (PubChem CID 66662609) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole
PubChem CID66662609
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H19F3N2O3S/c1-14(2,3)13-20-12(21-24-13)15(4,5)25(22,23)11-8-6-10(7-9-11)16(17,18)19/h6-9H,1-5H3
InChIKeyZYDLTORVNAQNSV-UHFFFAOYSA-N
XLogP4.09
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole (CID 66662609) is 5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole is CC(C)(C)c1nc(C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole?
The InChIKey is ZYDLTORVNAQNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c1-14(2,3)13-20-12(21-24-13)15(4,5)25(22,23)11-8-6-10(7-9-11)16(17,18)19/h6-9H,1-5H3.
What are the key properties of 5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole?
5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole has a molecular weight of 376.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 66662609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).