ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate

C28H26F3N3O4S — CID 44815005

IUPACethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)c(C)c1
InChIInChI=1S/C28H26F3N3O4S/c1-4-37-24(35)17-38-22-14-15-23(18(2)16-22)39-25(19-8-6-5-7-9-19)26-32-34(27(36)33(26)3)21-12-10-20(11-13-21)28(29,30)31/h5-16,25H,4,17H2,1-3H3
InChIKeySBMJMJHTPWLWFZ-UHFFFAOYSA-N
MW557.59 g/mol
LogP5.72
Rot. Bonds9

About ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate

ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate (PubChem CID 44815005) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate
PubChem CID44815005
Molecular FormulaC28H26F3N3O4S
Molecular Weight557.59 g/mol
Exact Mass557.16
IUPAC Nameethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)c(C)c1
InChIInChI=1S/C28H26F3N3O4S/c1-4-37-24(35)17-38-22-14-15-23(18(2)16-22)39-25(19-8-6-5-7-9-19)26-32-34(27(36)33(26)3)21-12-10-20(11-13-21)28(29,30)31/h5-16,25H,4,17H2,1-3H3
InChIKeySBMJMJHTPWLWFZ-UHFFFAOYSA-N
XLogP5.72
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate (CID 44815005) is ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)c(C)c1.
What is the InChIKey of ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate?
The InChIKey is SBMJMJHTPWLWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c1-4-37-24(35)17-38-22-14-15-23(18(2)16-22)39-25(19-8-6-5-7-9-19)26-32-34(27(36)33(26)3)21-12-10-20(11-13-21)28(29,30)31/h5-16,25H,4,17H2,1-3H3.
What are the key properties of ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate?
ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate has a molecular weight of 557.59 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 44815005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).