2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

C14H21BrN4O2SSi — CID 153357237

IUPAC2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILES[H]N=S(=O)(c1ccccc1)c1nc(Br)nn1COCC[Si](C)(C)C
InChIInChI=1S/C14H21BrN4O2SSi/c1-23(2,3)10-9-21-11-19-14(17-13(15)18-19)22(16,20)12-7-5-4-6-8-12/h4-8,16H,9-11H2,1-3H3
InChIKeySFLXWDMMTMFMAE-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.82
Rot. Bonds7

About 2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 153357237) has the molecular formula C14H21BrN4O2SSi and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID153357237
Molecular FormulaC14H21BrN4O2SSi
Molecular Weight417.41 g/mol
Exact Mass416.03
IUPAC Name2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILES[H]N=S(=O)(c1ccccc1)c1nc(Br)nn1COCC[Si](C)(C)C
InChIInChI=1S/C14H21BrN4O2SSi/c1-23(2,3)10-9-21-11-19-14(17-13(15)18-19)22(16,20)12-7-5-4-6-8-12/h4-8,16H,9-11H2,1-3H3
InChIKeySFLXWDMMTMFMAE-UHFFFAOYSA-N
XLogP3.82
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol
CID 153356873
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
2-[[4-(benzenesulfonylmethyl)triazol-2-yl]methoxy]ethyl-trimethylsilane
CID 170992405
benzenethiol;2-[(3-bromo-5-phenylsulfanyl-1,2,4-triazol-1-yl)methoxy]ethyl-trimethylsilane;2-[(3,5-dibromo-1,2,4-triazol-1-yl)methoxy]ethyl-trimethylsilane
CID 158795627
[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
CID 157048343
trimethyl-[2-[(3-phenyl-5-trimethylstannyl-1,2,4-triazol-1-yl)methoxy]ethyl]silane
CID 168730347
trimethyl-[2-[(6-phenylindazol-1-yl)methoxy]ethyl]silane
CID 141183525
2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123828522
2-[(3,4-dibromopyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 168933803
trimethyl-[2-[(5-nitropyrazol-1-yl)methoxy]ethyl]silane
CID 133058723
2-[[5-[cyclopropyl(phenyl)phosphoryl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 135064926

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 153357237) is 2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is [H]N=S(=O)(c1ccccc1)c1nc(Br)nn1COCC[Si](C)(C)C.
What is the InChIKey of 2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is SFLXWDMMTMFMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2SSi/c1-23(2,3)10-9-21-11-19-14(17-13(15)18-19)22(16,20)12-7-5-4-6-8-12/h4-8,16H,9-11H2,1-3H3.
What are the key properties of 2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 417.41 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 153357237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).