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

C22H22F3N3O4S — CID 44815006

IUPACethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1C
InChIInChI=1S/C22H22F3N3O4S/c1-4-31-20(29)12-32-18-10-9-17(11-14(18)2)33-13-19-26-28(21(30)27(19)3)16-7-5-15(6-8-16)22(23,24)25/h5-11H,4,12-13H2,1-3H3
InChIKeyPWCBPBNHZGHRRX-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.13
Rot. Bonds8

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

ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 44815006) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 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]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfanyl]phenoxy]acetate
PubChem CID44815006
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Nameethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)cc1C
InChIInChI=1S/C22H22F3N3O4S/c1-4-31-20(29)12-32-18-10-9-17(11-14(18)2)33-13-19-26-28(21(30)27(19)3)16-7-5-15(6-8-16)22(23,24)25/h5-11H,4,12-13H2,1-3H3
InChIKeyPWCBPBNHZGHRRX-UHFFFAOYSA-N
XLogP4.13
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.13
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]methylsulfanyl]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]methylsulfanyl]phenoxy]acetate (CID 44815006) is ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfanyl]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]methylsulfanyl]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]methylsulfanyl]phenoxy]acetate is CCOC(=O)COc1ccc(SCc2nn(-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]methylsulfanyl]phenoxy]acetate?
The InChIKey is PWCBPBNHZGHRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-4-31-20(29)12-32-18-10-9-17(11-14(18)2)33-13-19-26-28(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]methylsulfanyl]phenoxy]acetate?
ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 481.50 g/mol, XLogP of 4.13, 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]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 44815006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).