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

C32H37N5O5S — CID 126611134

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

methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 126611134) has the molecular formula C32H37N5O5S and a molecular weight of 603.75 g/mol. Its IUPAC name is methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• PubChem CID: 126611134
• Molecular Formula: C32H37N5O5S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.25
• IUPAC Name: methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Oc4ccc(C#N)cc4)n(COCCS(C)(C)C)n3)cc2)cn1
• InChI: InChI=1S/C32H37N5O5S/c1-32(2,30(38)39-3)21-41-28-16-13-26(20-34-28)24-9-11-25(12-10-24)29-35-31(42-27-14-7-23(19-33)8-15-27)37(36-29)22-40-17-18-43(4,5)6/h7-16,20H,17-18,21-22H2,1-6H3
• InChIKey: RNNNQTWYVWZXEK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 121.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	5.92
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 3-[[5-[4-[5-(4-cyanophenoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 126611134) is methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

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

The canonical SMILES for methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Oc4ccc(C#N)cc4)n(COCCS(C)(C)C)n3)cc2)cn1.

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

The InChIKey is RNNNQTWYVWZXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5S/c1-32(2,30(38)39-3)21-41-28-16-13-26(20-34-28)24-9-11-25(12-10-24)29-35-31(42-27-14-7-23(19-33)8-15-27)37(36-29)22-40-17-18-43(4,5)6/h7-16,20H,17-18,21-22H2,1-6H3.

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

methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 603.75 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 126611134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).