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

C22H22F3N3O5 — CID 44815007

IUPACethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1C
InChIInChI=1S/C22H22F3N3O5/c1-4-31-20(29)13-33-18-10-9-17(11-14(18)2)32-12-19-26-28(21(30)27(19)3)16-7-5-15(6-8-16)22(23,24)25/h5-11H,4,12-13H2,1-3H3
InChIKeyNLJUCIRZEKRULA-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.42
Rot. Bonds8

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

ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate (PubChem CID 44815007) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate
PubChem CID44815007
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Nameethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1C
InChIInChI=1S/C22H22F3N3O5/c1-4-31-20(29)13-33-18-10-9-17(11-14(18)2)32-12-19-26-28(21(30)27(19)3)16-7-5-15(6-8-16)22(23,24)25/h5-11H,4,12-13H2,1-3H3
InChIKeyNLJUCIRZEKRULA-UHFFFAOYSA-N
XLogP3.42
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate (CID 44815007) is ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate is CCOC(=O)COc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate?
The InChIKey is NLJUCIRZEKRULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-4-31-20(29)13-33-18-10-9-17(11-14(18)2)32-12-19-26-28(21(30)27(19)3)16-7-5-15(6-8-16)22(23,24)25/h5-11H,4,12-13H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate?
ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate has a molecular weight of 465.43 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate is sourced from PubChem (CID 44815007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).