3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C17H17F3N4O2S — CID 90449545

IUPAC3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cnc(SCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)[nH]1
InChIInChI=1S/C17H17F3N4O2S/c1-9-6-12(14-23-15(26-24-14)17(18,19)20)7-10(2)13(9)25-4-5-27-16-21-8-11(3)22-16/h6-8H,4-5H2,1-3H3,(H,21,22)
InChIKeyRFZGQNOPLGBMAO-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.57
Rot. Bonds6

About 3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 90449545) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID90449545
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cnc(SCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)[nH]1
InChIInChI=1S/C17H17F3N4O2S/c1-9-6-12(14-23-15(26-24-14)17(18,19)20)7-10(2)13(9)25-4-5-27-16-21-8-11(3)22-16/h6-8H,4-5H2,1-3H3,(H,21,22)
InChIKeyRFZGQNOPLGBMAO-UHFFFAOYSA-N
XLogP4.57
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582348
3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582280
3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449151
3-[6-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propoxy]-5-fluoro-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449116
3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582446
3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole
CID 90449161
3-[3,5-dimethyl-4-[3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]oxy]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449142
3-[3,5-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-ylidene)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 123773487
5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propoxy]pyrazine-2-carbonitrile
CID 90449135
3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 19082061
(E)-1-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-3-pyridinyl]-N-ethoxymethanimine
CID 71582680
4-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 169006546

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 90449545) is 3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cnc(SCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)[nH]1.
What is the InChIKey of 3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is RFZGQNOPLGBMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-9-6-12(14-23-15(26-24-14)17(18,19)20)7-10(2)13(9)25-4-5-27-16-21-8-11(3)22-16/h6-8H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 398.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 90449545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).