2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid

C24H29N3O6S — CID 10206489

IUPAC2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
SMILESCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(S(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C24H29N3O6S/c1-24(2,22(28)29)33-19-12-8-17(9-13-19)6-5-7-21-25-27(23(30)26(21)3)16-18-10-14-20(15-11-18)34(4,31)32/h8-15H,5-7,16H2,1-4H3,(H,28,29)
InChIKeyVDQJAVVGCDFQOL-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.45
Rot. Bonds10

About 2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid

2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid (PubChem CID 10206489) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
PubChem CID10206489
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
SMILESCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(S(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C24H29N3O6S/c1-24(2,22(28)29)33-19-12-8-17(9-13-19)6-5-7-21-25-27(23(30)26(21)3)16-18-10-14-20(15-11-18)34(4,31)32/h8-15H,5-7,16H2,1-4H3,(H,28,29)
InChIKeyVDQJAVVGCDFQOL-UHFFFAOYSA-N
XLogP2.45
TPSA120.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid (CID 10206489) is 2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid is Cn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(S(C)(=O)=O)cc2)c1=O.
What is the InChIKey of 2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid?
The InChIKey is VDQJAVVGCDFQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-24(2,22(28)29)33-19-12-8-17(9-13-19)6-5-7-21-25-27(23(30)26(21)3)16-18-10-14-20(15-11-18)34(4,31)32/h8-15H,5-7,16H2,1-4H3,(H,28,29).
What are the key properties of 2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid?
2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid has a molecular weight of 487.58 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 10206489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).