ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate

C17H35N3O4Si2 — CID 3793154

IUPACethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1nc(C(C)O[Si](C)(C)C)nc1C(C)O[Si](C)(C)C
InChIInChI=1S/C17H35N3O4Si2/c1-11-22-17(21)12(2)20-16(14(4)24-26(8,9)10)18-15(19-20)13(3)23-25(5,6)7/h12-14H,11H2,1-10H3
InChIKeyGXLUCSQQHXXECS-UHFFFAOYSA-N
MW401.66 g/mol
LogP4.23
Rot. Bonds9

About ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate

ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate (PubChem CID 3793154) has the molecular formula C17H35N3O4Si2 and a molecular weight of 401.66 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate
PubChem CID3793154
Molecular FormulaC17H35N3O4Si2
Molecular Weight401.66 g/mol
Exact Mass401.22
IUPAC Nameethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1nc(C(C)O[Si](C)(C)C)nc1C(C)O[Si](C)(C)C
InChIInChI=1S/C17H35N3O4Si2/c1-11-22-17(21)12(2)20-16(14(4)24-26(8,9)10)18-15(19-20)13(3)23-25(5,6)7/h12-14H,11H2,1-10H3
InChIKeyGXLUCSQQHXXECS-UHFFFAOYSA-N
XLogP4.23
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.66
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate?
The IUPAC name of ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate (CID 3793154) is ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate?
The canonical SMILES for ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate is CCOC(=O)C(C)n1nc(C(C)O[Si](C)(C)C)nc1C(C)O[Si](C)(C)C.
What is the InChIKey of ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate?
The InChIKey is GXLUCSQQHXXECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O4Si2/c1-11-22-17(21)12(2)20-16(14(4)24-26(8,9)10)18-15(19-20)13(3)23-25(5,6)7/h12-14H,11H2,1-10H3.
What are the key properties of ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate?
ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate has a molecular weight of 401.66 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(1-trimethylsilyloxyethyl)-1,2,4-triazol-1-yl]propanoate is sourced from PubChem (CID 3793154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).