tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate

C17H32BrN5O3Si — CID 176911029

IUPACtert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nnc(Br)n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C17H32BrN5O3Si/c1-17(2,3)26-16(24)22-9-7-21(8-10-22)15-20-19-14(18)23(15)13-25-11-12-27(4,5)6/h7-13H2,1-6H3
InChIKeyDQPQIRYJSXDSML-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate (PubChem CID 176911029) has the molecular formula C17H32BrN5O3Si and a molecular weight of 462.47 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate
PubChem CID176911029
Molecular FormulaC17H32BrN5O3Si
Molecular Weight462.47 g/mol
Exact Mass461.15
IUPAC Nametert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nnc(Br)n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C17H32BrN5O3Si/c1-17(2,3)26-16(24)22-9-7-21(8-10-22)15-20-19-14(18)23(15)13-25-11-12-27(4,5)6/h7-13H2,1-6H3
InChIKeyDQPQIRYJSXDSML-UHFFFAOYSA-N
XLogP3.41
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-6-yl]piperazine-1-carboxylate
CID 170545867
tert-butyl 2-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 76783447
tert-butyl 4-[5-ethoxycarbonyl-4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopiperazine-1-carboxylate
CID 171550480
tert-butyl 4-[1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate
CID 70104650
tert-butyl (3R)-3-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 140780943
tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 170747040
tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 123227882
tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 177251627
tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate
CID 89039610
tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90420501
tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate
CID 150238328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate (CID 176911029) is tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nnc(Br)n2COCC[Si](C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate?
The InChIKey is DQPQIRYJSXDSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BrN5O3Si/c1-17(2,3)26-16(24)22-9-7-21(8-10-22)15-20-19-14(18)23(15)13-25-11-12-27(4,5)6/h7-13H2,1-6H3.
What are the key properties of tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate has a molecular weight of 462.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176911029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).