ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate

C13H12BrN3O4 — CID 169401872

IUPACethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(Br)cccc1C(=O)OC
InChIInChI=1S/C13H12BrN3O4/c1-3-21-13(19)11-10(15-17-16-11)9-7(12(18)20-2)5-4-6-8(9)14/h4-6H,3H2,1-2H3,(H,15,16,17)
InChIKeyNRJNMXFDCGBAIY-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.20
Rot. Bonds4

About ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401872) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate
PubChem CID169401872
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Nameethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(Br)cccc1C(=O)OC
InChIInChI=1S/C13H12BrN3O4/c1-3-21-13(19)11-10(15-17-16-11)9-7(12(18)20-2)5-4-6-8(9)14/h4-6H,3H2,1-2H3,(H,15,16,17)
InChIKeyNRJNMXFDCGBAIY-UHFFFAOYSA-N
XLogP2.20
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169401234
ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401252
ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169401910
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
methyl 2-bromo-6-(5-carbamoyl-2H-triazol-4-yl)benzoate
CID 169404868
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate (CID 169401872) is ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1c(Br)cccc1C(=O)OC.
What is the InChIKey of ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is NRJNMXFDCGBAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-3-21-13(19)11-10(15-17-16-11)9-7(12(18)20-2)5-4-6-8(9)14/h4-6H,3H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 354.16 g/mol, XLogP of 2.20, 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-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).