3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol

C11H22BrN3O4SSi — CID 153356873

IUPAC3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol
SMILESC[Si](C)(C)CCOCn1nc(Br)nc1S(=O)(=O)CCCO
InChIInChI=1S/C11H22BrN3O4SSi/c1-21(2,3)8-6-19-9-15-11(13-10(12)14-15)20(17,18)7-4-5-16/h16H,4-9H2,1-3H3
InChIKeyKEIRTXJQPFFSKU-UHFFFAOYSA-N
MW400.37 g/mol
LogP1.51
Rot. Bonds9

About 3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol

3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol (PubChem CID 153356873) has the molecular formula C11H22BrN3O4SSi and a molecular weight of 400.37 g/mol. Its IUPAC name is 3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol.

Molecular Properties

Compound Name3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol
PubChem CID153356873
Molecular FormulaC11H22BrN3O4SSi
Molecular Weight400.37 g/mol
Exact Mass399.03
IUPAC Name3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol
SMILESC[Si](C)(C)CCOCn1nc(Br)nc1S(=O)(=O)CCCO
InChIInChI=1S/C11H22BrN3O4SSi/c1-21(2,3)8-6-19-9-15-11(13-10(12)14-15)20(17,18)7-4-5-16/h16H,4-9H2,1-3H3
InChIKeyKEIRTXJQPFFSKU-UHFFFAOYSA-N
XLogP1.51
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153356807
2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153357237
4-bromo-5-(2-hydroxyethoxy)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 152639581
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
2-[(5-bromo-3-methyl-1,2,4-triazol-1-yl)methoxy]ethyl-trimethylsilane
CID 170992560
(3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 175964598
2-[(7-bromopyrazolo[4,3-c]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 140869978
5-bromo-1-(2-trimethylsilylethoxymethyl)indazole-6-carboxylic acid
CID 153498713
2-[(5-bromo-7-methylindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 58181208
4,5-dichloro-1-(2-trimethylsilylethoxymethyl)imidazole-2-sulfonyl chloride
CID 86761667
2-[(4-bromotriazol-2-yl)methoxy]ethyl-trimethylsilane
CID 153333736
2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;2-[[3-(5-bromo-2-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;propan-2-ol
CID 160834353

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol?
The IUPAC name of 3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol (CID 153356873) is 3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol.
What is the SMILES notation for 3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol?
The canonical SMILES for 3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol is C[Si](C)(C)CCOCn1nc(Br)nc1S(=O)(=O)CCCO.
What is the InChIKey of 3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol?
The InChIKey is KEIRTXJQPFFSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrN3O4SSi/c1-21(2,3)8-6-19-9-15-11(13-10(12)14-15)20(17,18)7-4-5-16/h16H,4-9H2,1-3H3.
What are the key properties of 3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol?
3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol has a molecular weight of 400.37 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol is sourced from PubChem (CID 153356873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).