5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid

C9H16BrN3O3Si — CID 175958107

IUPAC5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)nc1Br
InChIInChI=1S/C9H16BrN3O3Si/c1-17(2,3)5-4-16-6-13-9(10)11-7(12-13)8(14)15/h4-6H2,1-3H3,(H,14,15)
InChIKeyMRNGXIDIRFFWKK-UHFFFAOYSA-N
MW322.24 g/mol
LogP2.05
Rot. Bonds6

About 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid

5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 175958107) has the molecular formula C9H16BrN3O3Si and a molecular weight of 322.24 g/mol. Its IUPAC name is 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID175958107
Molecular FormulaC9H16BrN3O3Si
Molecular Weight322.24 g/mol
Exact Mass321.01
IUPAC Name5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)nc1Br
InChIInChI=1S/C9H16BrN3O3Si/c1-17(2,3)5-4-16-6-13-9(10)11-7(12-13)8(14)15/h4-6H2,1-3H3,(H,14,15)
InChIKeyMRNGXIDIRFFWKK-UHFFFAOYSA-N
XLogP2.05
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.05
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'}

Analyze 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(5-bromo-3-methyl-1,2,4-triazol-1-yl)methoxy]ethyl-trimethylsilane
CID 170992560
5-bromo-1-(2-trimethylsilylethoxymethyl)indazole-6-carboxylic acid
CID 153498713
2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153357237
5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 171068685
4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 89459246
2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153356807
[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
CID 157048343
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
3-(1-methoxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
CID 140816137
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
4-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 142729257
1-(2-trimethylsilylethoxymethyl)imidazole-2,4-dicarboxylic acid
CID 159721123

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid (CID 175958107) is 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid is C[Si](C)(C)CCOCn1nc(C(=O)O)nc1Br.
What is the InChIKey of 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is MRNGXIDIRFFWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O3Si/c1-17(2,3)5-4-16-6-13-9(10)11-7(12-13)8(14)15/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid?
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 322.24 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 175958107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).