5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid

C17H26BrN3O3Si — CID 69001957

IUPAC5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid
SMILESCCN1C(C(=O)O)N=C(c2cccc(Br)c2)N1COCC[Si](C)(C)C
InChIInChI=1S/C17H26BrN3O3Si/c1-5-20-16(17(22)23)19-15(13-7-6-8-14(18)11-13)21(20)12-24-9-10-25(2,3)4/h6-8,11,16H,5,9-10,12H2,1-4H3,(H,22,23)
InChIKeyLYJQDUUFLPZRNX-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.47
Rot. Bonds8

About 5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid

5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid (PubChem CID 69001957) has the molecular formula C17H26BrN3O3Si and a molecular weight of 428.40 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid
PubChem CID69001957
Molecular FormulaC17H26BrN3O3Si
Molecular Weight428.40 g/mol
Exact Mass427.09
IUPAC Name5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid
SMILESCCN1C(C(=O)O)N=C(c2cccc(Br)c2)N1COCC[Si](C)(C)C
InChIInChI=1S/C17H26BrN3O3Si/c1-5-20-16(17(22)23)19-15(13-7-6-8-14(18)11-13)21(20)12-24-9-10-25(2,3)4/h6-8,11,16H,5,9-10,12H2,1-4H3,(H,22,23)
InChIKeyLYJQDUUFLPZRNX-UHFFFAOYSA-N
XLogP3.47
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid (CID 69001957) is 5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid is CCN1C(C(=O)O)N=C(c2cccc(Br)c2)N1COCC[Si](C)(C)C.
What is the InChIKey of 5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is LYJQDUUFLPZRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O3Si/c1-5-20-16(17(22)23)19-15(13-7-6-8-14(18)11-13)21(20)12-24-9-10-25(2,3)4/h6-8,11,16H,5,9-10,12H2,1-4H3,(H,22,23).
What are the key properties of 5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid?
5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 428.40 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 69001957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).