2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid

C20H18F3N3O3S — CID 91486219

IUPAC2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(c2ccc(C)c(C(F)(F)F)c2)c2cn[nH]n2)ccc1OCC(=O)O
InChIInChI=1S/C20H18F3N3O3S/c1-11-3-4-13(8-15(11)20(21,22)23)19(16-9-24-26-25-16)30-14-5-6-17(12(2)7-14)29-10-18(27)28/h3-9,19H,10H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyJWFJOHQZTDRXKN-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.79
Rot. Bonds7

About 2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid (PubChem CID 91486219) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid
PubChem CID91486219
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(c2ccc(C)c(C(F)(F)F)c2)c2cn[nH]n2)ccc1OCC(=O)O
InChIInChI=1S/C20H18F3N3O3S/c1-11-3-4-13(8-15(11)20(21,22)23)19(16-9-24-26-25-16)30-14-5-6-17(12(2)7-14)29-10-18(27)28/h3-9,19H,10H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyJWFJOHQZTDRXKN-UHFFFAOYSA-N
XLogP4.79
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid (CID 91486219) is 2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid is Cc1cc(SC(c2ccc(C)c(C(F)(F)F)c2)c2cn[nH]n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid?
The InChIKey is JWFJOHQZTDRXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-11-3-4-13(8-15(11)20(21,22)23)19(16-9-24-26-25-16)30-14-5-6-17(12(2)7-14)29-10-18(27)28/h3-9,19H,10H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid has a molecular weight of 437.44 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 91486219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).