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

C27H24F3N3O4S — CID 44814830

IUPAC2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid
SMILESCCc1cc(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)ccc1OCC(=O)O
InChIInChI=1S/C27H24F3N3O4S/c1-3-17-15-21(13-14-22(17)37-16-23(34)35)38-24(18-7-5-4-6-8-18)25-31-33(26(36)32(25)2)20-11-9-19(10-12-20)27(28,29)30/h4-15,24H,3,16H2,1-2H3,(H,34,35)
InChIKeyJBJIKMKYYIWYLS-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.50
Rot. Bonds9

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

2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid (PubChem CID 44814830) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid
PubChem CID44814830
Molecular FormulaC27H24F3N3O4S
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC Name2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid
SMILESCCc1cc(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)ccc1OCC(=O)O
InChIInChI=1S/C27H24F3N3O4S/c1-3-17-15-21(13-14-22(17)37-16-23(34)35)38-24(18-7-5-4-6-8-18)25-31-33(26(36)32(25)2)20-11-9-19(10-12-20)27(28,29)30/h4-15,24H,3,16H2,1-2H3,(H,34,35)
InChIKeyJBJIKMKYYIWYLS-UHFFFAOYSA-N
XLogP5.50
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid (CID 44814830) is 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid is CCc1cc(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid?
The InChIKey is JBJIKMKYYIWYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-3-17-15-21(13-14-22(17)37-16-23(34)35)38-24(18-7-5-4-6-8-18)25-31-33(26(36)32(25)2)20-11-9-19(10-12-20)27(28,29)30/h4-15,24H,3,16H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid?
2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid has a molecular weight of 543.57 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 44814830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).