ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate

C23H24F3N3O4S — CID 59645335

IUPACethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2CO)cc1
InChIInChI=1S/C23H24F3N3O4S/c1-4-32-21(31)22(2,3)33-17-9-11-18(12-10-17)34-14-20-19(13-30)27-29(28-20)16-7-5-15(6-8-16)23(24,25)26/h5-12,30H,4,13-14H2,1-3H3
InChIKeyCANBQMDQIBXSII-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.79
Rot. Bonds9

About ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate (PubChem CID 59645335) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate
PubChem CID59645335
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Nameethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2CO)cc1
InChIInChI=1S/C23H24F3N3O4S/c1-4-32-21(31)22(2,3)33-17-9-11-18(12-10-17)34-14-20-19(13-30)27-29(28-20)16-7-5-15(6-8-16)23(24,25)26/h5-12,30H,4,13-14H2,1-3H3
InChIKeyCANBQMDQIBXSII-UHFFFAOYSA-N
XLogP4.79
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate with MolForge

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Related Compounds

[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 59645338
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid
CID 69255325
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
CID 125472129
methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 146594151
2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 162567943
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 59645334
ethyl 2-[2,3-dimethyl-4-[[3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoate
CID 174238587
2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 11720322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate (CID 59645335) is ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2CO)cc1.
What is the InChIKey of ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate?
The InChIKey is CANBQMDQIBXSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-4-32-21(31)22(2,3)33-17-9-11-18(12-10-17)34-14-20-19(13-30)27-29(28-20)16-7-5-15(6-8-16)23(24,25)26/h5-12,30H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate has a molecular weight of 495.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59645335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).