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

C29H28F3N3O4S — CID 44815169

IUPACethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1C
InChIInChI=1S/C29H28F3N3O4S/c1-5-38-25(36)17-39-23-15-19(3)24(16-18(23)2)40-26(20-9-7-6-8-10-20)27-33-35(28(37)34(27)4)22-13-11-21(12-14-22)29(30,31)32/h6-16,26H,5,17H2,1-4H3
InChIKeyLVICAPARMAXKTO-UHFFFAOYSA-N
MW571.62 g/mol
LogP6.03
Rot. Bonds9

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

ethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate (PubChem CID 44815169) has the molecular formula C29H28F3N3O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is ethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate
PubChem CID44815169
Molecular FormulaC29H28F3N3O4S
Molecular Weight571.62 g/mol
Exact Mass571.18
IUPAC Nameethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1C
InChIInChI=1S/C29H28F3N3O4S/c1-5-38-25(36)17-39-23-15-19(3)24(16-18(23)2)40-26(20-9-7-6-8-10-20)27-33-35(28(37)34(27)4)22-13-11-21(12-14-22)29(30,31)32/h6-16,26H,5,17H2,1-4H3
InChIKeyLVICAPARMAXKTO-UHFFFAOYSA-N
XLogP6.03
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate (CID 44815169) is ethyl 2-[2,5-dimethyl-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-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate is CCOC(=O)COc1cc(C)c(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1C.
What is the InChIKey of ethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate?
The InChIKey is LVICAPARMAXKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4S/c1-5-38-25(36)17-39-23-15-19(3)24(16-18(23)2)40-26(20-9-7-6-8-10-20)27-33-35(28(37)34(27)4)22-13-11-21(12-14-22)29(30,31)32/h6-16,26H,5,17H2,1-4H3.
What are the key properties of ethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate?
ethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate has a molecular weight of 571.62 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-dimethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 44815169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).