3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane

C22H29BrN4O2Si — CID 159416478

IUPAC3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane
SMILESCCOCC[Si](C)(C)C.NC(=O)c1nc(-c2cccc(-c3ccccc3Br)c2)n[nH]1
InChIInChI=1S/C15H11BrN4O.C7H18OSi/c16-12-7-2-1-6-11(12)9-4-3-5-10(8-9)14-18-15(13(17)21)20-19-14;1-5-8-6-7-9(2,3)4/h1-8H,(H2,17,21)(H,18,19,20);5-7H2,1-4H3
InChIKeyLPFLYNQAXQLZJT-UHFFFAOYSA-N
MW489.49 g/mol
LogP5.36
Rot. Bonds7

About 3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane

3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane (PubChem CID 159416478) has the molecular formula C22H29BrN4O2Si and a molecular weight of 489.49 g/mol. Its IUPAC name is 3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane.

Molecular Properties

Compound Name3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane
PubChem CID159416478
Molecular FormulaC22H29BrN4O2Si
Molecular Weight489.49 g/mol
Exact Mass488.12
IUPAC Name3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane
SMILESCCOCC[Si](C)(C)C.NC(=O)c1nc(-c2cccc(-c3ccccc3Br)c2)n[nH]1
InChIInChI=1S/C15H11BrN4O.C7H18OSi/c16-12-7-2-1-6-11(12)9-4-3-5-10(8-9)14-18-15(13(17)21)20-19-14;1-5-8-6-7-9(2,3)4/h1-8H,(H2,17,21)(H,18,19,20);5-7H2,1-4H3
InChIKeyLPFLYNQAXQLZJT-UHFFFAOYSA-N
XLogP5.36
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 142684363
3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide
CID 68999347
ethane;3-[3-[2-(4-fluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 143049137
3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 143049125
3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane
CID 143049138
3-[3-(5-fluoro-2-propoxyphenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11416515
3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11463529
ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918
ethyl 3-(2-bromophenyl)benzoate
CID 58730981
phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 118529438
3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11167536
3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide
CID 69003055

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane?
The IUPAC name of 3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane (CID 159416478) is 3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane.
What is the SMILES notation for 3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane?
The canonical SMILES for 3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane is CCOCC[Si](C)(C)C.NC(=O)c1nc(-c2cccc(-c3ccccc3Br)c2)n[nH]1.
What is the InChIKey of 3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane?
The InChIKey is LPFLYNQAXQLZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O.C7H18OSi/c16-12-7-2-1-6-11(12)9-4-3-5-10(8-9)14-18-15(13(17)21)20-19-14;1-5-8-6-7-9(2,3)4/h1-8H,(H2,17,21)(H,18,19,20);5-7H2,1-4H3.
What are the key properties of 3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane?
3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane has a molecular weight of 489.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromophenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;2-ethoxyethyl(trimethyl)silane is sourced from PubChem (CID 159416478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).