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

C17H14F3N3O2S — CID 153332435

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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Related Compounds

methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332602
methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332470
N,N-dimethyl-2-[S-methyl-N-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]sulfonimidoyl]ethanamine
CID 153332599
N-methyl-N-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]benzenesulfonamide
CID 156903066
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane
CID 155459565
N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139369745
N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139370028
N-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 174717303
methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279206
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine
CID 115430500
methyl-[4-(5-methyl-1,2-oxazol-3-yl)phenyl]imino-oxo-phenyl-λ6-sulfane
CID 159333660

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).