ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate

C11H8BrClIN3O2 — CID 169401826

IUPACethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Cl)cc(I)c1Br
InChIInChI=1S/C11H8BrClIN3O2/c1-2-19-11(18)10-9(15-17-16-10)6-3-5(13)4-7(14)8(6)12/h3-4H,2H2,1H3,(H,15,16,17)
InChIKeyHGNMRPZTTQFAFX-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.67
Rot. Bonds3

About ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate (PubChem CID 169401826) has the molecular formula C11H8BrClIN3O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate
PubChem CID169401826
Molecular FormulaC11H8BrClIN3O2
Molecular Weight456.47 g/mol
Exact Mass454.85
IUPAC Nameethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Cl)cc(I)c1Br
InChIInChI=1S/C11H8BrClIN3O2/c1-2-19-11(18)10-9(15-17-16-10)6-3-5(13)4-7(14)8(6)12/h3-4H,2H2,1H3,(H,15,16,17)
InChIKeyHGNMRPZTTQFAFX-UHFFFAOYSA-N
XLogP3.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-bromo-5-fluoro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401409
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401059
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169400272
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399927
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate (CID 169401826) is ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Cl)cc(I)c1Br.
What is the InChIKey of ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate?
The InChIKey is HGNMRPZTTQFAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClIN3O2/c1-2-19-11(18)10-9(15-17-16-10)6-3-5(13)4-7(14)8(6)12/h3-4H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).