3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane

C36H64N6O6Si2 — CID 169209983

IUPAC3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane
SMILESCCCCc1nc(-c2cccc(-c3nc(CCCC)n(CCC[Si](OCC)(OCC)OCC)n3)c2)nn1CCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C36H64N6O6Si2/c1-9-17-24-33-37-35(39-41(33)26-20-28-49(43-11-3,44-12-4)45-13-5)31-22-19-23-32(30-31)36-38-34(25-18-10-2)42(40-36)27-21-29-50(46-14-6,47-15-7)48-16-8/h19,22-23,30H,9-18,20-21,24-29H2,1-8H3
InChIKeyAADGODQHZUYWJY-UHFFFAOYSA-N
MW733.12 g/mol
LogP7.77
Rot. Bonds28

About 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane

3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane (PubChem CID 169209983) has the molecular formula C36H64N6O6Si2 and a molecular weight of 733.12 g/mol. Its IUPAC name is 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane.

Molecular Properties

Compound Name3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane
PubChem CID169209983
Molecular FormulaC36H64N6O6Si2
Molecular Weight733.12 g/mol
Exact Mass732.44
IUPAC Name3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane
SMILESCCCCc1nc(-c2cccc(-c3nc(CCCC)n(CCC[Si](OCC)(OCC)OCC)n3)c2)nn1CCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C36H64N6O6Si2/c1-9-17-24-33-37-35(39-41(33)26-20-28-49(43-11-3,44-12-4)45-13-5)31-22-19-23-32(30-31)36-38-34(25-18-10-2)42(40-36)27-21-29-50(46-14-6,47-15-7)48-16-8/h19,22-23,30H,9-18,20-21,24-29H2,1-8H3
InChIKeyAADGODQHZUYWJY-UHFFFAOYSA-N
XLogP7.77
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.12
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane with MolForge

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Launch Full Analysis

Related Compounds

5-[3-(1,1-Difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole
CID 166383238
5-Propyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,2,4-triazole
CID 68305120
1-(2-Ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole
CID 118529658
1-(2-Methoxyethyl)-5-[3-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole
CID 118529659
1-(2-Ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole
CID 118529660
3-Phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole
CID 118529664
1-Ethyl-5-[3-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazole
CID 118529672
Trimethoxy-[3-(3-phenyl-1,2,4-triazol-1-yl)propyl]silane
CID 142449323
3-(3,5-Diphenyl-1,2,4-triazol-1-yl)propyl-triethoxysilane
CID 142449324
3-(3-Ethyl-5-phenyl-1,2,4-triazol-1-yl)propyl-trimethoxysilane
CID 142449325
Trimethoxy-[3-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)propyl]silane
CID 142449328
3-(3-Benzyl-5-phenyl-1,2,4-triazol-1-yl)propyl-triethoxysilane
CID 142449329

Frequently Asked Questions

What is the IUPAC name of 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane?
The IUPAC name of 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane (CID 169209983) is 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane.
What is the SMILES notation for 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane?
The canonical SMILES for 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane is CCCCc1nc(-c2cccc(-c3nc(CCCC)n(CCC[Si](OCC)(OCC)OCC)n3)c2)nn1CCC[Si](OCC)(OCC)OCC.
What is the InChIKey of 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane?
The InChIKey is AADGODQHZUYWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N6O6Si2/c1-9-17-24-33-37-35(39-41(33)26-20-28-49(43-11-3,44-12-4)45-13-5)31-22-19-23-32(30-31)36-38-34(25-18-10-2)42(40-36)27-21-29-50(46-14-6,47-15-7)48-16-8/h19,22-23,30H,9-18,20-21,24-29H2,1-8H3.
What are the key properties of 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane?
3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane has a molecular weight of 733.12 g/mol, XLogP of 7.77, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-butyl-3-[3-[5-butyl-1-(3-triethoxysilylpropyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]propyl-triethoxysilane is sourced from PubChem (CID 169209983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).