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

C15H20BrFN4O2Si — CID 69003055

IUPAC3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESC[Si](C)(C)CCOCNC(=O)c1nc(-c2cc(Br)ccc2F)n[nH]1
InChIInChI=1S/C15H20BrFN4O2Si/c1-24(2,3)7-6-23-9-18-15(22)14-19-13(20-21-14)11-8-10(16)4-5-12(11)17/h4-5,8H,6-7,9H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeySBXIRJJWJIRYSI-UHFFFAOYSA-N
MW415.34 g/mol
LogP3.42
Rot. Bonds7

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

3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 69003055) has the molecular formula C15H20BrFN4O2Si and a molecular weight of 415.34 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID69003055
Molecular FormulaC15H20BrFN4O2Si
Molecular Weight415.34 g/mol
Exact Mass414.05
IUPAC Name3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESC[Si](C)(C)CCOCNC(=O)c1nc(-c2cc(Br)ccc2F)n[nH]1
InChIInChI=1S/C15H20BrFN4O2Si/c1-24(2,3)7-6-23-9-18-15(22)14-19-13(20-21-14)11-8-10(16)4-5-12(11)17/h4-5,8H,6-7,9H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeySBXIRJJWJIRYSI-UHFFFAOYSA-N
XLogP3.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.42
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-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide (CID 69003055) is 3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide is C[Si](C)(C)CCOCNC(=O)c1nc(-c2cc(Br)ccc2F)n[nH]1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is SBXIRJJWJIRYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN4O2Si/c1-24(2,3)7-6-23-9-18-15(22)14-19-13(20-21-14)11-8-10(16)4-5-12(11)17/h4-5,8H,6-7,9H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide?
3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 415.34 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 69003055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).