2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate

C15H20BrN3O3Si — CID 142684363

IUPAC2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESC[Si](C)(C)CCOCOC(=O)c1nc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C15H20BrN3O3Si/c1-23(2,3)8-7-21-10-22-15(20)14-17-13(18-19-14)11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,18,19)
InChIKeyZKQPQYUCQRBAII-UHFFFAOYSA-N
MW398.33 g/mol
LogP3.70
Rot. Bonds7

About 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate

2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 142684363) has the molecular formula C15H20BrN3O3Si and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID142684363
Molecular FormulaC15H20BrN3O3Si
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESC[Si](C)(C)CCOCOC(=O)c1nc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C15H20BrN3O3Si/c1-23(2,3)8-7-21-10-22-15(20)14-17-13(18-19-14)11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,18,19)
InChIKeyZKQPQYUCQRBAII-UHFFFAOYSA-N
XLogP3.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate (CID 142684363) is 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate is C[Si](C)(C)CCOCOC(=O)c1nc(-c2cccc(Br)c2)n[nH]1.
What is the InChIKey of 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is ZKQPQYUCQRBAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3Si/c1-23(2,3)8-7-21-10-22-15(20)14-17-13(18-19-14)11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,18,19).
What are the key properties of 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate?
2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 398.33 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 142684363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).