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

C13H11F3N2O3S — CID 139557904

IUPAC4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C13H11F3N2O3S/c14-13(15,16)9-5-2-1-4-8(9)11-17-18-12(21-11)22-7-3-6-10(19)20/h1-2,4-5H,3,6-7H2,(H,19,20)
InChIKeyGJROEWUCWLHYFX-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.71
Rot. Bonds6

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

4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 139557904) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is 4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID139557904
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C13H11F3N2O3S/c14-13(15,16)9-5-2-1-4-8(9)11-17-18-12(21-11)22-7-3-6-10(19)20/h1-2,4-5H,3,6-7H2,(H,19,20)
InChIKeyGJROEWUCWLHYFX-UHFFFAOYSA-N
XLogP3.71
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 139557904) is 4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is O=C(O)CCCSc1nnc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of 4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is GJROEWUCWLHYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c14-13(15,16)9-5-2-1-4-8(9)11-17-18-12(21-11)22-7-3-6-10(19)20/h1-2,4-5H,3,6-7H2,(H,19,20).
What are the key properties of 4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 332.30 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 139557904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).