ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate

C12H13BrN4O3 — CID 59525849

IUPACethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(O)c2cccc(Br)n2)nn1
InChIInChI=1S/C12H13BrN4O3/c1-2-20-11(18)7-17-6-9(15-16-17)12(19)8-4-3-5-10(13)14-8/h3-6,12,19H,2,7H2,1H3
InChIKeyGGZDEAAWVZJIJL-UHFFFAOYSA-N
MW341.17 g/mol
LogP1.08
Rot. Bonds5

About ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate

ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate (PubChem CID 59525849) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate
PubChem CID59525849
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Nameethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(O)c2cccc(Br)n2)nn1
InChIInChI=1S/C12H13BrN4O3/c1-2-20-11(18)7-17-6-9(15-16-17)12(19)8-4-3-5-10(13)14-8/h3-6,12,19H,2,7H2,1H3
InChIKeyGGZDEAAWVZJIJL-UHFFFAOYSA-N
XLogP1.08
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate (CID 59525849) is ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(C(O)c2cccc(Br)n2)nn1.
What is the InChIKey of ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate?
The InChIKey is GGZDEAAWVZJIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c1-2-20-11(18)7-17-6-9(15-16-17)12(19)8-4-3-5-10(13)14-8/h3-6,12,19H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate?
ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate has a molecular weight of 341.17 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6-bromo-2-pyridinyl)-hydroxymethyl]triazol-1-yl]acetate is sourced from PubChem (CID 59525849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).