S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine

C21H16F3N3OS — CID 143910083

IUPACS-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine
SMILESNSc1ccc(C2=NC(c3ccc(-c4ccccc4)c(C(F)(F)F)c3)ON2)cc1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)18-12-15(8-11-17(18)13-4-2-1-3-5-13)20-26-19(27-28-20)14-6-9-16(29-25)10-7-14/h1-12,20H,25H2,(H,26,27)
InChIKeyDKHQBCADSAMAOF-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.32
Rot. Bonds4

About S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine

S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine (PubChem CID 143910083) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine
PubChem CID143910083
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC NameS-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine
SMILESNSc1ccc(C2=NC(c3ccc(-c4ccccc4)c(C(F)(F)F)c3)ON2)cc1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)18-12-15(8-11-17(18)13-4-2-1-3-5-13)20-26-19(27-28-20)14-6-9-16(29-25)10-7-14/h1-12,20H,25H2,(H,26,27)
InChIKeyDKHQBCADSAMAOF-UHFFFAOYSA-N
XLogP5.32
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Methylphenyl)-5-[3-phenyl-5-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 143910029
3-Phenyl-5-[3-phenyl-5-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 143910130
5-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 143910158
Ethane;3-phenyl-5-[3-phenyl-5-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 143910290
3-[5-Tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 89399655
(5S)-3-(2-methylphenyl)-5-(4-phenylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 2642613
(5R)-3-(2-methylphenyl)-5-(4-phenylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 2642615
3-(2-Methylphenyl)-5-(4-phenylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 4092810
5-(2,4-Dimethylphenyl)-3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
CID 4963274

Frequently Asked Questions

What is the IUPAC name of S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine (CID 143910083) is S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine is NSc1ccc(C2=NC(c3ccc(-c4ccccc4)c(C(F)(F)F)c3)ON2)cc1.
What is the InChIKey of S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine?
The InChIKey is DKHQBCADSAMAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c22-21(23,24)18-12-15(8-11-17(18)13-4-2-1-3-5-13)20-26-19(27-28-20)14-6-9-16(29-25)10-7-14/h1-12,20H,25H2,(H,26,27).
What are the key properties of S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine?
S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine has a molecular weight of 415.44 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 143910083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).