[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate

C18H12F3N3O5S — CID 18271851

IUPAC[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12F3N3O5S/c1-30-14-6-5-11(8-13(14)24(26)27)17(25)28-9-15-22-16(23-29-15)10-3-2-4-12(7-10)18(19,20)21/h2-8H,9H2,1H3
InChIKeyVLGXDWCGNKZRHC-UHFFFAOYSA-N
MW439.37 g/mol
LogP4.74
Rot. Bonds6

About [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 18271851) has the molecular formula C18H12F3N3O5S and a molecular weight of 439.37 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID18271851
Molecular FormulaC18H12F3N3O5S
Molecular Weight439.37 g/mol
Exact Mass439.04
IUPAC Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12F3N3O5S/c1-30-14-6-5-11(8-13(14)24(26)27)17(25)28-9-15-22-16(23-29-15)10-3-2-4-12(7-10)18(19,20)21/h2-8H,9H2,1H3
InChIKeyVLGXDWCGNKZRHC-UHFFFAOYSA-N
XLogP4.74
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrothiophene-2-carboxylate
CID 55498856
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate
CID 29419408
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55486110
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46508077
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630410
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856576
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 155949066
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18138138
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate
CID 46856565

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate (CID 18271851) is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1[N+](=O)[O-].
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is VLGXDWCGNKZRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O5S/c1-30-14-6-5-11(8-13(14)24(26)27)17(25)28-9-15-22-16(23-29-15)10-3-2-4-12(7-10)18(19,20)21/h2-8H,9H2,1H3.
What are the key properties of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 439.37 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 18271851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).