triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane

C21H33N3O5Si — CID 54578563

IUPACtriethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane
SMILESCCO[Si](CCCn1cc(COC[C@@H]2O[C@H]2c2ccccc2)nn1)(OCC)OCC
InChIInChI=1S/C21H33N3O5Si/c1-4-26-30(27-5-2,28-6-3)14-10-13-24-15-19(22-23-24)16-25-17-20-21(29-20)18-11-8-7-9-12-18/h7-9,11-12,15,20-21H,4-6,10,13-14,16-17H2,1-3H3/t20-,21-/m0/s1
InChIKeyUTTVSKUXQNNQQS-SFTDATJTSA-N
MW435.60 g/mol
LogP3.37
Rot. Bonds15

About triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane

triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane (PubChem CID 54578563) has the molecular formula C21H33N3O5Si and a molecular weight of 435.60 g/mol. Its IUPAC name is triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane.

Molecular Properties

Compound Nametriethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane
PubChem CID54578563
Molecular FormulaC21H33N3O5Si
Molecular Weight435.60 g/mol
Exact Mass435.22
IUPAC Nametriethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane
SMILESCCO[Si](CCCn1cc(COC[C@@H]2O[C@H]2c2ccccc2)nn1)(OCC)OCC
InChIInChI=1S/C21H33N3O5Si/c1-4-26-30(27-5-2,28-6-3)14-10-13-24-15-19(22-23-24)16-25-17-20-21(29-20)18-11-8-7-9-12-18/h7-9,11-12,15,20-21H,4-6,10,13-14,16-17H2,1-3H3/t20-,21-/m0/s1
InChIKeyUTTVSKUXQNNQQS-SFTDATJTSA-N
XLogP3.37
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane?
The IUPAC name of triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane (CID 54578563) is triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane.
What is the SMILES notation for triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane?
The canonical SMILES for triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane is CCO[Si](CCCn1cc(COC[C@@H]2O[C@H]2c2ccccc2)nn1)(OCC)OCC.
What is the InChIKey of triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane?
The InChIKey is UTTVSKUXQNNQQS-SFTDATJTSA-N. The full InChI is InChI=1S/C21H33N3O5Si/c1-4-26-30(27-5-2,28-6-3)14-10-13-24-15-19(22-23-24)16-25-17-20-21(29-20)18-11-8-7-9-12-18/h7-9,11-12,15,20-21H,4-6,10,13-14,16-17H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane?
triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane has a molecular weight of 435.60 g/mol, XLogP of 3.37, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane is sourced from PubChem (CID 54578563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).