2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid

C24H30F3N5O4S — CID 138690940

About 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid

2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 138690940) has the molecular formula C24H30F3N5O4S and a molecular weight of 541.60 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
• PubChem CID: 138690940
• Molecular Formula: C24H30F3N5O4S
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
• SMILES: CC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCCS(C)(C)C)n3)cn2)cn1)C(=O)O
• InChI: InChI=1S/C24H30F3N5O4S/c1-23(2,22(33)34)14-36-19-9-7-16(12-29-19)18-8-6-17(13-28-18)20-30-21(24(25,26)27)32(31-20)15-35-10-11-37(3,4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,33,34)
• InChIKey: JKQVQISOMLGKRK-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?

The IUPAC name of 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid (CID 138690940) is 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCCS(C)(C)C)n3)cn2)cn1)C(=O)O.

What is the InChIKey of 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?

The InChIKey is JKQVQISOMLGKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O4S/c1-23(2,22(33)34)14-36-19-9-7-16(12-29-19)18-8-6-17(13-28-18)20-30-21(24(25,26)27)32(31-20)15-35-10-11-37(3,4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,33,34).

What are the key properties of 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?

2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 541.60 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 138690940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).