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

C13H10ClF3N2O3S — CID 139568668

IUPAC4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C13H10ClF3N2O3S/c14-9-6-7(13(15,16)17)3-4-8(9)11-18-19-12(22-11)23-5-1-2-10(20)21/h3-4,6H,1-2,5H2,(H,20,21)
InChIKeyRITYGMZELNDNTA-UHFFFAOYSA-N
MW366.75 g/mol
LogP4.37
Rot. Bonds6

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

4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 139568668) has the molecular formula C13H10ClF3N2O3S and a molecular weight of 366.75 g/mol. Its IUPAC name is 4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID139568668
Molecular FormulaC13H10ClF3N2O3S
Molecular Weight366.75 g/mol
Exact Mass366.01
IUPAC Name4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C13H10ClF3N2O3S/c14-9-6-7(13(15,16)17)3-4-8(9)11-18-19-12(22-11)23-5-1-2-10(20)21/h3-4,6H,1-2,5H2,(H,20,21)
InChIKeyRITYGMZELNDNTA-UHFFFAOYSA-N
XLogP4.37
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 54.37
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-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 139568668) is 4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is O=C(O)CCCSc1nnc(-c2ccc(C(F)(F)F)cc2Cl)o1.
What is the InChIKey of 4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is RITYGMZELNDNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O3S/c14-9-6-7(13(15,16)17)3-4-8(9)11-18-19-12(22-11)23-5-1-2-10(20)21/h3-4,6H,1-2,5H2,(H,20,21).
What are the key properties of 4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 366.75 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 139568668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).