5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine

C21H42N8O3Si — CID 169209960

IUPAC5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine
SMILESCCO[Si](CCCC(CCCCCCCc1nc(N)n[nH]1)c1nc(N)n[nH]1)(OCC)OCC
InChIInChI=1S/C21H42N8O3Si/c1-4-30-33(31-5-2,32-6-3)16-12-14-17(19-25-21(23)29-27-19)13-10-8-7-9-11-15-18-24-20(22)28-26-18/h17H,4-16H2,1-3H3,(H3,22,24,26,28)(H3,23,25,27,29)
InChIKeyRBBDTINBHJUKLS-UHFFFAOYSA-N
MW482.71 g/mol
LogP3.58
Rot. Bonds19

About 5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine

5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine (PubChem CID 169209960) has the molecular formula C21H42N8O3Si and a molecular weight of 482.71 g/mol. Its IUPAC name is 5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine
PubChem CID169209960
Molecular FormulaC21H42N8O3Si
Molecular Weight482.71 g/mol
Exact Mass482.31
IUPAC Name5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine
SMILESCCO[Si](CCCC(CCCCCCCc1nc(N)n[nH]1)c1nc(N)n[nH]1)(OCC)OCC
InChIInChI=1S/C21H42N8O3Si/c1-4-30-33(31-5-2,32-6-3)16-12-14-17(19-25-21(23)29-27-19)13-10-8-7-9-11-15-18-24-20(22)28-26-18/h17H,4-16H2,1-3H3,(H3,22,24,26,28)(H3,23,25,27,29)
InChIKeyRBBDTINBHJUKLS-UHFFFAOYSA-N
XLogP3.58
TPSA162.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.71
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine (CID 169209960) is 5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine is CCO[Si](CCCC(CCCCCCCc1nc(N)n[nH]1)c1nc(N)n[nH]1)(OCC)OCC.
What is the InChIKey of 5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is RBBDTINBHJUKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N8O3Si/c1-4-30-33(31-5-2,32-6-3)16-12-14-17(19-25-21(23)29-27-19)13-10-8-7-9-11-15-18-24-20(22)28-26-18/h17H,4-16H2,1-3H3,(H3,22,24,26,28)(H3,23,25,27,29).
What are the key properties of 5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine?
5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 482.71 g/mol, XLogP of 3.58, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 169209960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).