3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide

C15H21BrN4O2Si — CID 68999347

IUPAC3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESC[Si](C)(C)CCOCNC(=O)c1nc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C15H21BrN4O2Si/c1-23(2,3)8-7-22-10-17-15(21)14-18-13(19-20-14)11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyFEGJVBGFXKTYCU-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.28
Rot. Bonds7

About 3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide

3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 68999347) has the molecular formula C15H21BrN4O2Si and a molecular weight of 397.35 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID68999347
Molecular FormulaC15H21BrN4O2Si
Molecular Weight397.35 g/mol
Exact Mass396.06
IUPAC Name3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESC[Si](C)(C)CCOCNC(=O)c1nc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C15H21BrN4O2Si/c1-23(2,3)8-7-22-10-17-15(21)14-18-13(19-20-14)11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyFEGJVBGFXKTYCU-UHFFFAOYSA-N
XLogP3.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.28
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide (CID 68999347) is 3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide is C[Si](C)(C)CCOCNC(=O)c1nc(-c2cccc(Br)c2)n[nH]1.
What is the InChIKey of 3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is FEGJVBGFXKTYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O2Si/c1-23(2,3)8-7-22-10-17-15(21)14-18-13(19-20-14)11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,21)(H,18,19,20).
What are the key properties of 3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide?
3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 397.35 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 68999347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).