methyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

C31H39N5O5S — CID 126611139

IUPACmethyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Oc4cccc(C)n4)n(COCCS(C)(C)C)n3)cc2)cn1
InChIInChI=1S/C31H39N5O5S/c1-22-9-8-10-27(33-22)41-30-34-28(35-36(30)21-39-17-18-42(5,6)7)24-13-11-23(12-14-24)25-15-16-26(32-19-25)40-20-31(2,3)29(37)38-4/h8-16,19H,17-18,20-21H2,1-7H3
InChIKeyFCNPUJHUPRPOAS-UHFFFAOYSA-N
MW593.75 g/mol
LogP5.75
Rot. Bonds13

About methyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-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-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 126611139) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID126611139
Molecular FormulaC31H39N5O5S
Molecular Weight593.75 g/mol
Exact Mass593.27
IUPAC Namemethyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Oc4cccc(C)n4)n(COCCS(C)(C)C)n3)cc2)cn1
InChIInChI=1S/C31H39N5O5S/c1-22-9-8-10-27(33-22)41-30-34-28(35-36(30)21-39-17-18-42(5,6)7)24-13-11-23(12-14-24)25-15-16-26(32-19-25)40-20-31(2,3)29(37)38-4/h8-16,19H,17-18,20-21H2,1-7H3
InChIKeyFCNPUJHUPRPOAS-UHFFFAOYSA-N
XLogP5.75
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-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-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 126611139) is methyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-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-[(6-methyl-2-pyridinyl)oxy]-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-[(6-methyl-2-pyridinyl)oxy]-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(Oc4cccc(C)n4)n(COCCS(C)(C)C)n3)cc2)cn1.
What is the InChIKey of methyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is FCNPUJHUPRPOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-22-9-8-10-27(33-22)41-30-34-28(35-36(30)21-39-17-18-42(5,6)7)24-13-11-23(12-14-24)25-15-16-26(32-19-25)40-20-31(2,3)29(37)38-4/h8-16,19H,17-18,20-21H2,1-7H3.
What are the key properties of methyl 2,2-dimethyl-3-[[5-[4-[5-[(6-methyl-2-pyridinyl)oxy]-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-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 593.75 g/mol, XLogP of 5.75, 13 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-[(6-methyl-2-pyridinyl)oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 126611139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).