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

C28H41Br3N6O2S2Si2 — CID 158795627

IUPACbenzenethiol;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
SMILESC[Si](C)(C)CCOCn1nc(Br)nc1Br.C[Si](C)(C)CCOCn1nc(Br)nc1Sc1ccccc1.Sc1ccccc1
InChIInChI=1S/C14H20BrN3OSSi.C8H15Br2N3OSi.C6H6S/c1-21(2,3)10-9-19-11-18-14(16-13(15)17-18)20-12-7-5-4-6-8-12;1-15(2,3)5-4-14-6-13-8(10)11-7(9)12-13;7-6-4-2-1-3-5-6/h4-8H,9-11H2,1-3H3;4-6H2,1-3H3;1-5,7H
InChIKeyISVDHHYGISXKRD-UHFFFAOYSA-N
MW853.69 g/mol
LogP9.59
Rot. Bonds12

About 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

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 (PubChem CID 158795627) has the molecular formula C28H41Br3N6O2S2Si2 and a molecular weight of 853.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzenethiol;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
PubChem CID158795627
Molecular FormulaC28H41Br3N6O2S2Si2
Molecular Weight853.69 g/mol
Exact Mass849.98
IUPAC Namebenzenethiol;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
SMILESC[Si](C)(C)CCOCn1nc(Br)nc1Br.C[Si](C)(C)CCOCn1nc(Br)nc1Sc1ccccc1.Sc1ccccc1
InChIInChI=1S/C14H20BrN3OSSi.C8H15Br2N3OSi.C6H6S/c1-21(2,3)10-9-19-11-18-14(16-13(15)17-18)20-12-7-5-4-6-8-12;1-15(2,3)5-4-14-6-13-8(10)11-7(9)12-13;7-6-4-2-1-3-5-6/h4-8H,9-11H2,1-3H3;4-6H2,1-3H3;1-5,7H
InChIKeyISVDHHYGISXKRD-UHFFFAOYSA-N
XLogP9.59
TPSA79.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.69
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-[(5-bromo-3-methyl-1,2,4-triazol-1-yl)methoxy]ethyl-trimethylsilane
CID 170992560
2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153357237
5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
CID 135066496
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
trimethyl-[2-[(3-phenyl-5-trimethylstannyl-1,2,4-triazol-1-yl)methoxy]ethyl]silane
CID 168730347
[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
CID 157048343
2-[(3-bromo-5-iodo-4-propan-2-ylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156733839
1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 22486277
2-[(2-bromo-5-phenylpyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 141389098
trimethyl-[2-[[5-(2-methylidenecyclopentyl)-2-phenylsulfanylimidazol-1-yl]methoxy]ethyl]silane
CID 53359482
3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol
CID 153356873

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)CCOCn1nc(Br)nc1Br.C[Si](C)(C)CCOCn1nc(Br)nc1Sc1ccccc1.Sc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ISVDHHYGISXKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3OSSi.C8H15Br2N3OSi.C6H6S/c1-21(2,3)10-9-19-11-18-14(16-13(15)17-18)20-12-7-5-4-6-8-12;1-15(2,3)5-4-14-6-13-8(10)11-7(9)12-13;7-6-4-2-1-3-5-6/h4-8H,9-11H2,1-3H3;4-6H2,1-3H3;1-5,7H.
What are the key properties of 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?
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 has a molecular weight of 853.69 g/mol, XLogP of 9.59, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158795627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).