1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one

C19H31BN4O4Si — CID 131734179

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one
SMILESCC1(C)OB(c2ccc(-n3nnn(COCC[Si](C)(C)C)c3=O)cc2)OC1(C)C
InChIInChI=1S/C19H31BN4O4Si/c1-18(2)19(3,4)28-20(27-18)15-8-10-16(11-9-15)24-17(25)23(21-22-24)14-26-12-13-29(5,6)7/h8-11H,12-14H2,1-7H3
InChIKeyOZBQWQSDLCUDMQ-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.04
Rot. Bonds7

About 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one (PubChem CID 131734179) has the molecular formula C19H31BN4O4Si and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one
PubChem CID131734179
Molecular FormulaC19H31BN4O4Si
Molecular Weight418.38 g/mol
Exact Mass418.22
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one
SMILESCC1(C)OB(c2ccc(-n3nnn(COCC[Si](C)(C)C)c3=O)cc2)OC1(C)C
InChIInChI=1S/C19H31BN4O4Si/c1-18(2)19(3,4)28-20(27-18)15-8-10-16(11-9-15)24-17(25)23(21-22-24)14-26-12-13-29(5,6)7/h8-11H,12-14H2,1-7H3
InChIKeyOZBQWQSDLCUDMQ-UHFFFAOYSA-N
XLogP2.04
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 71280066
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 170994474
4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
CID 174253438
2-[[5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 90419544
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one
CID 175715318
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one
CID 169114168
2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
CID 165406379
trimethyl-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl]silane
CID 58137222
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde
CID 175411228
2-[[2-(ethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]methoxy]ethyl-trimethylsilane
CID 56850686
2-[[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 163233343
1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone
CID 160812488

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one (CID 131734179) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one is CC1(C)OB(c2ccc(-n3nnn(COCC[Si](C)(C)C)c3=O)cc2)OC1(C)C.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one?
The InChIKey is OZBQWQSDLCUDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN4O4Si/c1-18(2)19(3,4)28-20(27-18)15-8-10-16(11-9-15)24-17(25)23(21-22-24)14-26-12-13-29(5,6)7/h8-11H,12-14H2,1-7H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one has a molecular weight of 418.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one is sourced from PubChem (CID 131734179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).