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Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane

C17H14F3N3O2S — CID 153332435

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
SMILESCS(=O)(=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1)c1ccccc1
InChIInChI=1S/C17H14F3N3O2S/c1-26(24,14-5-3-2-4-6-14)23-13-9-7-12(8-10-13)11-15-21-16(25-22-15)17(18,19)20/h2-10H,11H2,1H3
InChIKeyLCBQXBFTNTXFAY-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.47
Rot. Bonds4

About Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane

Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane (PubChem CID 153332435) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane.

Molecular Properties

Compound NameMethyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
PubChem CID153332435
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Namemethyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
SMILESCS(=O)(=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1)c1ccccc1
InChIInChI=1S/C17H14F3N3O2S/c1-26(24,14-5-3-2-4-6-14)23-13-9-7-12(8-10-13)11-15-21-16(25-22-15)17(18,19)20/h2-10H,11H2,1H3
InChIKeyLCBQXBFTNTXFAY-UHFFFAOYSA-N
XLogP4.47
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
The IUPAC name of Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane (CID 153332435) is methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane.
What is the SMILES notation for Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
The canonical SMILES for Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane is CS(=O)(=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1)c1ccccc1.
What is the InChIKey of Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
The InChIKey is LCBQXBFTNTXFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-26(24,14-5-3-2-4-6-14)23-13-9-7-12(8-10-13)11-15-21-16(25-22-15)17(18,19)20/h2-10H,11H2,1H3.
What are the key properties of Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane has a molecular weight of 381.38 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane is sourced from PubChem (CID 153332435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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