2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid

C20H18F3N3O5 — CID 166635742

IUPAC2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1)C(=O)O
InChIInChI=1S/C20H18F3N3O5/c1-19(2,17(27)28)30-15-7-3-13(4-8-15)11-26-18(29)25(12-24-26)14-5-9-16(10-6-14)31-20(21,22)23/h3-10,12H,11H2,1-2H3,(H,27,28)
InChIKeyMYQVZSHBWVQUNK-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.22
Rot. Bonds7

About 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid

2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 166635742) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID166635742
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1)C(=O)O
InChIInChI=1S/C20H18F3N3O5/c1-19(2,17(27)28)30-15-7-3-13(4-8-15)11-26-18(29)25(12-24-26)14-5-9-16(10-6-14)31-20(21,22)23/h3-10,12H,11H2,1-2H3,(H,27,28)
InChIKeyMYQVZSHBWVQUNK-UHFFFAOYSA-N
XLogP3.22
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid (CID 166635742) is 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is MYQVZSHBWVQUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-19(2,17(27)28)30-15-7-3-13(4-8-15)11-26-18(29)25(12-24-26)14-5-9-16(10-6-14)31-20(21,22)23/h3-10,12H,11H2,1-2H3,(H,27,28).
What are the key properties of 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid?
2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 437.37 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 166635742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).