methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate

C26H37N5O6SSi — CID 123686098

About methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate

methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123686098) has the molecular formula C26H37N5O6SSi and a molecular weight of 575.76 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

• Compound Name: methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
• PubChem CID: 123686098
• Molecular Formula: C26H37N5O6SSi
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.22
• IUPAC Name: methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
• SMILES: COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(S(C)(=O)=O)n(COCC[Si](C)(C)C)n3)nc2)cn1
• InChI: InChI=1S/C26H37N5O6SSi/c1-18-13-22(37-16-26(2,3)24(32)35-4)28-15-20(18)19-9-10-21(27-14-19)23-29-25(38(5,33)34)31(30-23)17-36-11-12-39(6,7)8/h9-10,13-15H,11-12,16-17H2,1-8H3
• InChIKey: YKKGHDGOPBZEKQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 135.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

The IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (CID 123686098) is methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.

What is the SMILES notation for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

The canonical SMILES for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(S(C)(=O)=O)n(COCC[Si](C)(C)C)n3)nc2)cn1.

What is the InChIKey of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

The InChIKey is YKKGHDGOPBZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O6SSi/c1-18-13-22(37-16-26(2,3)24(32)35-4)28-15-20(18)19-9-10-21(27-14-19)23-29-25(38(5,33)34)31(30-23)17-36-11-12-39(6,7)8/h9-10,13-15H,11-12,16-17H2,1-8H3.

What are the key properties of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 575.76 g/mol, XLogP of 4.00, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123686098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).