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

C11H9Br2N3O3 — CID 169398985

IUPACethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H9Br2N3O3/c1-2-19-11(18)9-8(14-16-15-9)5-3-6(12)10(17)7(13)4-5/h3-4,17H,2H2,1H3,(H,14,15,16)
InChIKeyVQFDVCKIAAWKBI-UHFFFAOYSA-N
MW391.02 g/mol
LogP2.88
Rot. Bonds3

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

ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169398985) has the molecular formula C11H9Br2N3O3 and a molecular weight of 391.02 g/mol. Its IUPAC name is ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169398985
Molecular FormulaC11H9Br2N3O3
Molecular Weight391.02 g/mol
Exact Mass388.90
IUPAC Nameethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H9Br2N3O3/c1-2-19-11(18)9-8(14-16-15-9)5-3-6(12)10(17)7(13)4-5/h3-4,17H,2H2,1H3,(H,14,15,16)
InChIKeyVQFDVCKIAAWKBI-UHFFFAOYSA-N
XLogP2.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.02
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
CID 169401394
ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169400319
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401143
ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401252
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169399771
ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399340
ethyl 5-[3-(difluoromethoxy)-5-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401403
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate (CID 169398985) is ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is VQFDVCKIAAWKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N3O3/c1-2-19-11(18)9-8(14-16-15-9)5-3-6(12)10(17)7(13)4-5/h3-4,17H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 391.02 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169398985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).