1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

C13H18N4O3Si — CID 12964285

IUPAC1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
SMILESc1ccc2c(c1)nnn2C[Si]12OCCN(CCO1)CCO2
InChIInChI=1S/C13H18N4O3Si/c1-2-4-13-12(3-1)14-15-17(13)11-21-18-8-5-16(6-9-19-21)7-10-20-21/h1-4H,5-11H2
InChIKeyJYEXZUDMFLZRQY-UHFFFAOYSA-N
MW306.40 g/mol
LogP0.29
Rot. Bonds2

About 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane (PubChem CID 12964285) has the molecular formula C13H18N4O3Si and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane.

Molecular Properties

Compound Name1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
PubChem CID12964285
Molecular FormulaC13H18N4O3Si
Molecular Weight306.40 g/mol
Exact Mass306.11
IUPAC Name1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
SMILESc1ccc2c(c1)nnn2C[Si]12OCCN(CCO1)CCO2
InChIInChI=1S/C13H18N4O3Si/c1-2-4-13-12(3-1)14-15-17(13)11-21-18-8-5-16(6-9-19-21)7-10-20-21/h1-4H,5-11H2
InChIKeyJYEXZUDMFLZRQY-UHFFFAOYSA-N
XLogP0.29
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane with MolForge

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Related Compounds

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1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
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CID 5243938
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3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-[(E)-3-chloroprop-2-enyl]benzotriazole
CID 6037442
1-(2-methylsulfanylethyl)benzotriazole
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1-[2-(4-methylpiperidin-1-yl)ethyl]benzotriazole
CID 22989594

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane?
The IUPAC name of 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane (CID 12964285) is 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane.
What is the SMILES notation for 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane?
The canonical SMILES for 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane is c1ccc2c(c1)nnn2C[Si]12OCCN(CCO1)CCO2.
What is the InChIKey of 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane?
The InChIKey is JYEXZUDMFLZRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3Si/c1-2-4-13-12(3-1)14-15-17(13)11-21-18-8-5-16(6-9-19-21)7-10-20-21/h1-4H,5-11H2.
What are the key properties of 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane?
1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane has a molecular weight of 306.40 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-ylmethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane is sourced from PubChem (CID 12964285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).