2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole

C17H12F3N3O3S — CID 2727706

IUPAC2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CSc3cccc(C(F)(F)F)c3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12F3N3O3S/c1-10-7-11(5-6-14(10)23(24)25)16-22-21-15(26-16)9-27-13-4-2-3-12(8-13)17(18,19)20/h2-8H,9H2,1H3
InChIKeyZQGMWEYXGPNFDV-UHFFFAOYSA-N
MW395.36 g/mol
LogP5.26
Rot. Bonds5

About 2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole

2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 2727706) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID2727706
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CSc3cccc(C(F)(F)F)c3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12F3N3O3S/c1-10-7-11(5-6-14(10)23(24)25)16-22-21-15(26-16)9-27-13-4-2-3-12(8-13)17(18,19)20/h2-8H,9H2,1H3
InChIKeyZQGMWEYXGPNFDV-UHFFFAOYSA-N
XLogP5.26
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.36
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071105
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62137793
2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552837
2-(2-fluorophenyl)-5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazole
CID 29263901
2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7743384
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35042305
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenol
CID 104590388
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
2-(2-chloroethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 43513245

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole (CID 2727706) is 2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1cc(-c2nnc(CSc3cccc(C(F)(F)F)c3)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is ZQGMWEYXGPNFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-10-7-11(5-6-14(10)23(24)25)16-22-21-15(26-16)9-27-13-4-2-3-12(8-13)17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of 2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 395.36 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2727706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).