(1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate

C17H18F3N3O3SSi — CID 162539863

IUPAC(1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1ccc2c(nnn2Cc2ccccc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H18F3N3O3SSi/c1-28(2,3)14-10-9-13-15(16(14)26-27(24,25)17(18,19)20)21-22-23(13)11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyIEMIBECBWBPZGM-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.25
Rot. Bonds5

About (1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate

(1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate (PubChem CID 162539863) has the molecular formula C17H18F3N3O3SSi and a molecular weight of 429.50 g/mol. Its IUPAC name is (1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate
PubChem CID162539863
Molecular FormulaC17H18F3N3O3SSi
Molecular Weight429.50 g/mol
Exact Mass429.08
IUPAC Name(1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1ccc2c(nnn2Cc2ccccc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H18F3N3O3SSi/c1-28(2,3)14-10-9-13-15(16(14)26-27(24,25)17(18,19)20)21-22-23(13)11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyIEMIBECBWBPZGM-UHFFFAOYSA-N
XLogP3.25
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzyl-9-ethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
CID 25006913
[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl] trifluoromethanesulfonate
CID 86711985
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
(1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate
CID 122673531
(2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate
CID 139389874
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
1-benzyl-5-ethyltriazolo[4,5-c]quinolin-4-one
CID 132516535
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate (CID 162539863) is (1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate is C[Si](C)(C)c1ccc2c(nnn2Cc2ccccc2)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate?
The InChIKey is IEMIBECBWBPZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3SSi/c1-28(2,3)14-10-9-13-15(16(14)26-27(24,25)17(18,19)20)21-22-23(13)11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3.
What are the key properties of (1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate?
(1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate has a molecular weight of 429.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162539863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).