ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate

C11H9BrN4O4 — CID 169399207

IUPACethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H9BrN4O4/c1-2-20-11(17)10-9(13-15-14-10)7-5-6(16(18)19)3-4-8(7)12/h3-5H,2H2,1H3,(H,13,14,15)
InChIKeyYFZKNSAXCASOGA-UHFFFAOYSA-N
MW341.12 g/mol
LogP2.32
Rot. Bonds4

About ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate (PubChem CID 169399207) has the molecular formula C11H9BrN4O4 and a molecular weight of 341.12 g/mol. Its IUPAC name is ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
PubChem CID169399207
Molecular FormulaC11H9BrN4O4
Molecular Weight341.12 g/mol
Exact Mass339.98
IUPAC Nameethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H9BrN4O4/c1-2-20-11(17)10-9(13-15-14-10)7-5-6(16(18)19)3-4-8(7)12/h3-5H,2H2,1H3,(H,13,14,15)
InChIKeyYFZKNSAXCASOGA-UHFFFAOYSA-N
XLogP2.32
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401461
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401945
ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
CID 169401683
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401838
ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401347
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate (CID 169399207) is ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate?
The InChIKey is YFZKNSAXCASOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O4/c1-2-20-11(17)10-9(13-15-14-10)7-5-6(16(18)19)3-4-8(7)12/h3-5H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate has a molecular weight of 341.12 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).