2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane

C20H25BrN3OSi+ — CID 140774780

IUPAC2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOC[n+]1[nH]c(-c2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C20H24BrN3OSi/c1-26(2,3)14-13-25-15-24-20(17-7-5-4-6-8-17)22-19(23-24)16-9-11-18(21)12-10-16/h4-12H,13-15H2,1-3H3/p+1
InChIKeyZBBQVINOEHYACC-UHFFFAOYSA-O
MW431.43 g/mol
LogP5.11
Rot. Bonds7

About 2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane

2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140774780) has the molecular formula C20H25BrN3OSi+ and a molecular weight of 431.43 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane
PubChem CID140774780
Molecular FormulaC20H25BrN3OSi+
Molecular Weight431.43 g/mol
Exact Mass430.09
IUPAC Name2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOC[n+]1[nH]c(-c2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C20H24BrN3OSi/c1-26(2,3)14-13-25-15-24-20(17-7-5-4-6-8-17)22-19(23-24)16-9-11-18(21)12-10-16/h4-12H,13-15H2,1-3H3/p+1
InChIKeyZBBQVINOEHYACC-UHFFFAOYSA-O
XLogP5.11
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane (CID 140774780) is 2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOC[n+]1[nH]c(-c2ccc(Br)cc2)nc1-c1ccccc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is ZBBQVINOEHYACC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24BrN3OSi/c1-26(2,3)14-13-25-15-24-20(17-7-5-4-6-8-17)22-19(23-24)16-9-11-18(21)12-10-16/h4-12H,13-15H2,1-3H3/p+1.
What are the key properties of 2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane?
2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 431.43 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140774780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).