2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate

C21H18F3N3O5S — CID 175062144

IUPAC2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate
SMILESCC(C)C(=O)OOC(=O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)nnn1C
InChIInChI=1S/C21H18F3N3O5S/c1-12(2)19(28)31-32-20(29)17-18(25-26-27(17)3)33-16-10-6-14(7-11-16)13-4-8-15(9-5-13)30-21(22,23)24/h4-12H,1-3H3
InChIKeyLOJQIZABPHUBLZ-UHFFFAOYSA-N
MW481.45 g/mol
LogP4.80
Rot. Bonds6

About 2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate

2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate (PubChem CID 175062144) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is 2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate.

Molecular Properties

Compound Name2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate
PubChem CID175062144
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Name2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate
SMILESCC(C)C(=O)OOC(=O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)nnn1C
InChIInChI=1S/C21H18F3N3O5S/c1-12(2)19(28)31-32-20(29)17-18(25-26-27(17)3)33-16-10-6-14(7-11-16)13-4-8-15(9-5-13)30-21(22,23)24/h4-12H,1-3H3
InChIKeyLOJQIZABPHUBLZ-UHFFFAOYSA-N
XLogP4.80
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
CID 161163687
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
CID 161163688
(E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid
CID 142617988
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920
pyridine;4-[4-(trifluoromethoxy)phenyl]benzamide
CID 155075156
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate
CID 175057901
(2R)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 8971274
2-(4-propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 58007995
ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 129319134
2-chloro-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 134626175

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate?
The IUPAC name of 2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate (CID 175062144) is 2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate.
What is the SMILES notation for 2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate?
The canonical SMILES for 2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate is CC(C)C(=O)OOC(=O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)nnn1C.
What is the InChIKey of 2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate?
The InChIKey is LOJQIZABPHUBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c1-12(2)19(28)31-32-20(29)17-18(25-26-27(17)3)33-16-10-6-14(7-11-16)13-4-8-15(9-5-13)30-21(22,23)24/h4-12H,1-3H3.
What are the key properties of 2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate?
2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate has a molecular weight of 481.45 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate is sourced from PubChem (CID 175062144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).