ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate

C15H17Br2N3O4 — CID 169401059

IUPACethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OCC)c(OCC)c(Br)c1Br
InChIInChI=1S/C15H17Br2N3O4/c1-4-22-9-7-8(10(16)11(17)14(9)23-5-2)12-13(19-20-18-12)15(21)24-6-3/h7H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyAZXKCBZWDKAZSD-UHFFFAOYSA-N
MW463.13 g/mol
LogP3.97
Rot. Bonds7

About ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401059) has the molecular formula C15H17Br2N3O4 and a molecular weight of 463.13 g/mol. Its IUPAC name is ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169401059
Molecular FormulaC15H17Br2N3O4
Molecular Weight463.13 g/mol
Exact Mass460.96
IUPAC Nameethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OCC)c(OCC)c(Br)c1Br
InChIInChI=1S/C15H17Br2N3O4/c1-4-22-9-7-8(10(16)11(17)14(9)23-5-2)12-13(19-20-18-12)15(21)24-6-3/h7H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyAZXKCBZWDKAZSD-UHFFFAOYSA-N
XLogP3.97
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.13
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169401166
ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401826
ethyl 5-(2-bromo-5-fluoro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401409
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate
CID 169401037
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate (CID 169401059) is ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(OCC)c(OCC)c(Br)c1Br.
What is the InChIKey of ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is AZXKCBZWDKAZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2N3O4/c1-4-22-9-7-8(10(16)11(17)14(9)23-5-2)12-13(19-20-18-12)15(21)24-6-3/h7H,4-6H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 463.13 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).