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

C12H22ClN3O3Si — CID 171068685

IUPAC5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCC(Cl)c1nc(C(=O)O)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C12H22ClN3O3Si/c1-5-9(13)10-14-11(12(17)18)16(15-10)8-19-6-7-20(2,3)4/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyOPBNHRHDFYAWOV-UHFFFAOYSA-N
MW319.87 g/mol
LogP2.98
Rot. Bonds8

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

5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 171068685) has the molecular formula C12H22ClN3O3Si and a molecular weight of 319.87 g/mol. Its IUPAC name is 5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID171068685
Molecular FormulaC12H22ClN3O3Si
Molecular Weight319.87 g/mol
Exact Mass319.11
IUPAC Name5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCC(Cl)c1nc(C(=O)O)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C12H22ClN3O3Si/c1-5-9(13)10-14-11(12(17)18)16(15-10)8-19-6-7-20(2,3)4/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyOPBNHRHDFYAWOV-UHFFFAOYSA-N
XLogP2.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.87
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 172632586
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
1-(2-trimethylsilylethoxymethyl)imidazole-2,4-dicarboxylic acid
CID 159721123
4-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 142729257
3-(1-methoxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
CID 140816137
4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 89459246
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
CID 57495793
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
CID 157048343
5-bromo-1-(2-trimethylsilylethoxymethyl)indazole-6-carboxylic acid
CID 153498713
5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid
CID 90037045

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid (CID 171068685) is 5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid is CCC(Cl)c1nc(C(=O)O)n(COCC[Si](C)(C)C)n1.
What is the InChIKey of 5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is OPBNHRHDFYAWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O3Si/c1-5-9(13)10-14-11(12(17)18)16(15-10)8-19-6-7-20(2,3)4/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid?
5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 319.87 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 171068685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).