2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid

C22H25N3O4S — CID 171612686

IUPAC2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIInChI=1S/C22H25N3O4S/c1-14-10-16(11-15(2)19(14)29-22(3,4)20(26)27)12-25-21(28)24(13-23-25)17-6-8-18(30-5)9-7-17/h6-11,13H,12H2,1-5H3,(H,26,27)
InChIKeyRGGYCINPVYMUJP-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.66
Rot. Bonds7

About 2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 171612686) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID171612686
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIInChI=1S/C22H25N3O4S/c1-14-10-16(11-15(2)19(14)29-22(3,4)20(26)27)12-25-21(28)24(13-23-25)17-6-8-18(30-5)9-7-17/h6-11,13H,12H2,1-5H3,(H,26,27)
InChIKeyRGGYCINPVYMUJP-UHFFFAOYSA-N
XLogP3.66
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 171612686) is 2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is RGGYCINPVYMUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14-10-16(11-15(2)19(14)29-22(3,4)20(26)27)12-25-21(28)24(13-23-25)17-6-8-18(30-5)9-7-17/h6-11,13H,12H2,1-5H3,(H,26,27).
What are the key properties of 2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 427.53 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171612686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).