[2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane

C28H34BrN5OSi — CID 11295999

IUPAC[2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC(Cc1nncc(-c2ccc(Br)cc2)n1)Cn1ccnc1-c1ccccc1
InChIInChI=1S/C28H34BrN5OSi/c1-28(2,3)36(4,5)35-20-21(19-34-16-15-30-27(34)23-9-7-6-8-10-23)17-26-32-25(18-31-33-26)22-11-13-24(29)14-12-22/h6-16,18,21H,17,19-20H2,1-5H3
InChIKeyRBDMYVFQLQHXBE-UHFFFAOYSA-N
MW564.60 g/mol
LogP7.05
Rot. Bonds9

About [2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane

[2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane (PubChem CID 11295999) has the molecular formula C28H34BrN5OSi and a molecular weight of 564.60 g/mol. Its IUPAC name is [2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane
PubChem CID11295999
Molecular FormulaC28H34BrN5OSi
Molecular Weight564.60 g/mol
Exact Mass563.17
IUPAC Name[2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC(Cc1nncc(-c2ccc(Br)cc2)n1)Cn1ccnc1-c1ccccc1
InChIInChI=1S/C28H34BrN5OSi/c1-28(2,3)36(4,5)35-20-21(19-34-16-15-30-27(34)23-9-7-6-8-10-23)17-26-32-25(18-31-33-26)22-11-13-24(29)14-12-22/h6-16,18,21H,17,19-20H2,1-5H3
InChIKeyRBDMYVFQLQHXBE-UHFFFAOYSA-N
XLogP7.05
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane (CID 11295999) is [2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCC(Cc1nncc(-c2ccc(Br)cc2)n1)Cn1ccnc1-c1ccccc1.
What is the InChIKey of [2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane?
The InChIKey is RBDMYVFQLQHXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN5OSi/c1-28(2,3)36(4,5)35-20-21(19-34-16-15-30-27(34)23-9-7-6-8-10-23)17-26-32-25(18-31-33-26)22-11-13-24(29)14-12-22/h6-16,18,21H,17,19-20H2,1-5H3.
What are the key properties of [2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane?
[2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane has a molecular weight of 564.60 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-3-(2-phenylimidazol-1-yl)propoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11295999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).