2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C11H7F3N2O3S — CID 62956164

IUPAC2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C11H7F3N2O3S/c12-11(13,14)7-3-1-2-6(4-7)9-15-10(19-16-9)20-5-8(17)18/h1-4H,5H2,(H,17,18)
InChIKeyOXDDHFBEJBDDEP-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.93
Rot. Bonds4

About 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 62956164) has the molecular formula C11H7F3N2O3S and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID62956164
Molecular FormulaC11H7F3N2O3S
Molecular Weight304.25 g/mol
Exact Mass304.01
IUPAC Name2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C11H7F3N2O3S/c12-11(13,14)7-3-1-2-6(4-7)9-15-10(19-16-9)20-5-8(17)18/h1-4H,5H2,(H,17,18)
InChIKeyOXDDHFBEJBDDEP-UHFFFAOYSA-N
XLogP2.93
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 62956164) is 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is OXDDHFBEJBDDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3S/c12-11(13,14)7-3-1-2-6(4-7)9-15-10(19-16-9)20-5-8(17)18/h1-4H,5H2,(H,17,18).
What are the key properties of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 304.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62956164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).