2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C21H22BrN3O4 — CID 166627893

IUPAC2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2ncn(-c3ccc(Br)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H22BrN3O4/c1-13-9-15(10-14(2)18(13)29-21(3,4)19(26)27)11-25-20(28)24(12-23-25)17-7-5-16(22)6-8-17/h5-10,12H,11H2,1-4H3,(H,26,27)
InChIKeyJEFBCKUSPLSOEI-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.70
Rot. Bonds6

About 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 166627893) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID166627893
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2ncn(-c3ccc(Br)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H22BrN3O4/c1-13-9-15(10-14(2)18(13)29-21(3,4)19(26)27)11-25-20(28)24(12-23-25)17-7-5-16(22)6-8-17/h5-10,12H,11H2,1-4H3,(H,26,27)
InChIKeyJEFBCKUSPLSOEI-UHFFFAOYSA-N
XLogP3.70
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[2,6-Dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid
CID 162423128
2-Methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 166625361
2-[2,6-Diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166625971
2-[2,6-Dimethyl-4-[[5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166626106
2-[2,6-Difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166626719
2-Methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid
CID 166626900
2-[2-Fluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166627218
2-[2,6-Dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166627742
2-Methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propanoic acid
CID 166627897
2-[2,6-Dimethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166629681
2-[4-[[4-(4-Ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 166630824
2-Methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 166631251

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 166627893) is 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(Cn2ncn(-c3ccc(Br)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is JEFBCKUSPLSOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-13-9-15(10-14(2)18(13)29-21(3,4)19(26)27)11-25-20(28)24(12-23-25)17-7-5-16(22)6-8-17/h5-10,12H,11H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 460.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166627893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).