5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole

C16H10F3N3O6S — CID 60503233

IUPAC5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])c2)no1
InChIInChI=1S/C16H10F3N3O6S/c1-9-20-15(21-28-9)10-3-2-4-11(7-10)27-14-6-5-12(8-13(14)22(23)24)29(25,26)16(17,18)19/h2-8H,1H3
InChIKeyWPNBLMVAGPDOLP-UHFFFAOYSA-N
MW429.33 g/mol
LogP4.04
Rot. Bonds5

About 5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole

5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 60503233) has the molecular formula C16H10F3N3O6S and a molecular weight of 429.33 g/mol. Its IUPAC name is 5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole
PubChem CID60503233
Molecular FormulaC16H10F3N3O6S
Molecular Weight429.33 g/mol
Exact Mass429.02
IUPAC Name5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])c2)no1
InChIInChI=1S/C16H10F3N3O6S/c1-9-20-15(21-28-9)10-3-2-4-11(7-10)27-14-6-5-12(8-13(14)22(23)24)29(25,26)16(17,18)19/h2-8H,1H3
InChIKeyWPNBLMVAGPDOLP-UHFFFAOYSA-N
XLogP4.04
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 54.04
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

4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
CID 60503392
5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 70086748
5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 15429346
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone
CID 18197474
1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one
CID 9451152
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate
CID 33147172
2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 133391512
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133355632
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline
CID 172677976

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole (CID 60503233) is 5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole is Cc1nc(-c2cccc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])c2)no1.
What is the InChIKey of 5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is WPNBLMVAGPDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O6S/c1-9-20-15(21-28-9)10-3-2-4-11(7-10)27-14-6-5-12(8-13(14)22(23)24)29(25,26)16(17,18)19/h2-8H,1H3.
What are the key properties of 5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole?
5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 429.33 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60503233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).