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

C17H15F3N4O2S — CID 153332529

IUPACoxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
SMILESCC(C)S(=O)(=Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccn1
InChIInChI=1S/C17H15F3N4O2S/c1-11(2)27(25,14-5-3-4-10-21-14)24-13-8-6-12(7-9-13)15-22-16(26-23-15)17(18,19)20/h3-11H,1-2H3
InChIKeyVTUOPTHGRMSBLN-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.72
Rot. Bonds4

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

oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane (PubChem CID 153332529) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane.

Molecular Properties

Compound Nameoxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
PubChem CID153332529
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Nameoxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
SMILESCC(C)S(=O)(=Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccn1
InChIInChI=1S/C17H15F3N4O2S/c1-11(2)27(25,14-5-3-4-10-21-14)24-13-8-6-12(7-9-13)15-22-16(26-23-15)17(18,19)20/h3-11H,1-2H3
InChIKeyVTUOPTHGRMSBLN-UHFFFAOYSA-N
XLogP4.72
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1-pyridin-2-ylethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 145421115
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
CID 153332482
N-(methyl-oxo-propan-2-yl-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370013
methyl-oxo-pyridin-2-yl-[[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]methylimino]-λ6-sulfane
CID 164518377
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370222
(2-propan-2-ylimino-1-pyridinyl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 75467156
N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 99807236
3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 159828383
N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]benzenesulfonamide
CID 156666693
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043

Frequently Asked Questions

What is the IUPAC name of oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane?
The IUPAC name of oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane (CID 153332529) is oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane.
What is the SMILES notation for oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane?
The canonical SMILES for oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane is CC(C)S(=O)(=Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccn1.
What is the InChIKey of oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane?
The InChIKey is VTUOPTHGRMSBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-11(2)27(25,14-5-3-4-10-21-14)24-13-8-6-12(7-9-13)15-22-16(26-23-15)17(18,19)20/h3-11H,1-2H3.
What are the key properties of oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane?
oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane has a molecular weight of 396.39 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane is sourced from PubChem (CID 153332529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).