methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

C26H36N4O6S2 — CID 118030649

About methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 118030649) has the molecular formula C26H36N4O6S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

• Compound Name: methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
• PubChem CID: 118030649
• Molecular Formula: C26H36N4O6S2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.21
• IUPAC Name: methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
• SMILES: COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(S(C)(=O)=O)n(COCCS(C)(C)C)n3)cc2)cn1
• InChI: InChI=1S/C26H36N4O6S2/c1-26(2,24(31)34-3)17-36-22-13-12-21(16-27-22)19-8-10-20(11-9-19)23-28-25(38(7,32)33)30(29-23)18-35-14-15-37(4,5)6/h8-13,16H,14-15,17-18H2,1-7H3
• InChIKey: CTUMBTYKOVEGJA-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 122.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

The IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 118030649) is methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

What is the SMILES notation for methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

The canonical SMILES for methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(S(C)(=O)=O)n(COCCS(C)(C)C)n3)cc2)cn1.

What is the InChIKey of methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

The InChIKey is CTUMBTYKOVEGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6S2/c1-26(2,24(31)34-3)17-36-22-13-12-21(16-27-22)19-8-10-20(11-9-19)23-28-25(38(7,32)33)30(29-23)18-35-14-15-37(4,5)6/h8-13,16H,14-15,17-18H2,1-7H3.

What are the key properties of methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 564.73 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 118030649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).