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

C14H20BrN3O3SSi — CID 153356807

IUPAC2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(Br)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20BrN3O3SSi/c1-23(2,3)10-9-21-11-18-14(16-13(15)17-18)22(19,20)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyKJDCYCCGQCOQPM-UHFFFAOYSA-N
MW418.39 g/mol
LogP3.19
Rot. Bonds7

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

2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 153356807) has the molecular formula C14H20BrN3O3SSi and a molecular weight of 418.39 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID153356807
Molecular FormulaC14H20BrN3O3SSi
Molecular Weight418.39 g/mol
Exact Mass417.02
IUPAC Name2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(Br)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20BrN3O3SSi/c1-23(2,3)10-9-21-11-18-14(16-13(15)17-18)22(19,20)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyKJDCYCCGQCOQPM-UHFFFAOYSA-N
XLogP3.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
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-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153357237
3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol
CID 153356873
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
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
[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
3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 153456176

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 153356807) is 2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(Br)nc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is KJDCYCCGQCOQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3SSi/c1-23(2,3)10-9-21-11-18-14(16-13(15)17-18)22(19,20)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of 2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 418.39 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 153356807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).