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

C26H22F3N3O4S — CID 44814638

IUPAC2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)ccc1OCC(=O)O
InChIInChI=1S/C26H22F3N3O4S/c1-16-14-20(12-13-21(16)36-15-22(33)34)37-23(17-6-4-3-5-7-17)24-30-32(25(35)31(24)2)19-10-8-18(9-11-19)26(27,28)29/h3-14,23H,15H2,1-2H3,(H,33,34)
InChIKeyRVYLFAZSQBDJNM-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.24
Rot. Bonds8

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

2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid (PubChem CID 44814638) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid
PubChem CID44814638
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)ccc1OCC(=O)O
InChIInChI=1S/C26H22F3N3O4S/c1-16-14-20(12-13-21(16)36-15-22(33)34)37-23(17-6-4-3-5-7-17)24-30-32(25(35)31(24)2)19-10-8-18(9-11-19)26(27,28)29/h3-14,23H,15H2,1-2H3,(H,33,34)
InChIKeyRVYLFAZSQBDJNM-UHFFFAOYSA-N
XLogP5.24
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-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-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid (CID 44814638) is 2-[2-methyl-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-methyl-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-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid is Cc1cc(SC(c2ccccc2)c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid?
The InChIKey is RVYLFAZSQBDJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-16-14-20(12-13-21(16)36-15-22(33)34)37-23(17-6-4-3-5-7-17)24-30-32(25(35)31(24)2)19-10-8-18(9-11-19)26(27,28)29/h3-14,23H,15H2,1-2H3,(H,33,34).
What are the key properties of 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid has a molecular weight of 529.54 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-phenylmethyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 44814638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).