1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid

C11H10BrN3O3 — CID 43151006

IUPAC1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCOc2cccc(Br)c2)nn1
InChIInChI=1S/C11H10BrN3O3/c12-8-2-1-3-9(6-8)18-5-4-15-7-10(11(16)17)13-14-15/h1-3,6-7H,4-5H2,(H,16,17)
InChIKeyAYQMCYRCALALDE-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.82
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid

1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 43151006) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID43151006
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCOc2cccc(Br)c2)nn1
InChIInChI=1S/C11H10BrN3O3/c12-8-2-1-3-9(6-8)18-5-4-15-7-10(11(16)17)13-14-15/h1-3,6-7H,4-5H2,(H,16,17)
InChIKeyAYQMCYRCALALDE-UHFFFAOYSA-N
XLogP1.82
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62579974
1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082468
1-[2-[3-(methoxymethyl)phenoxy]ethyl]triazole-4-carboxylic acid
CID 63984553
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 43151029
4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid
CID 107344238
1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid
CID 116792178
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43369912
4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine
CID 104539190
1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 29082394
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
1-[2-(3-bromophenoxy)ethyl]pyrazol-4-ol
CID 116799367
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid (CID 43151006) is 1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCOc2cccc(Br)c2)nn1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is AYQMCYRCALALDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c12-8-2-1-3-9(6-8)18-5-4-15-7-10(11(16)17)13-14-15/h1-3,6-7H,4-5H2,(H,16,17).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid?
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43151006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).