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

C13H15N3O4 — CID 43151029

IUPAC1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCOCCOc2ccccc2)nn1
InChIInChI=1S/C13H15N3O4/c17-13(18)12-10-16(15-14-12)6-7-19-8-9-20-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,18)
InChIKeyHOXYBVDXDMBSAB-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.07
Rot. Bonds8

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

1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 43151029) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
PubChem CID43151029
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCOCCOc2ccccc2)nn1
InChIInChI=1S/C13H15N3O4/c17-13(18)12-10-16(15-14-12)6-7-19-8-9-20-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,18)
InChIKeyHOXYBVDXDMBSAB-UHFFFAOYSA-N
XLogP1.07
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carbohydrazide
CID 63574383
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
[1-[2-(2-phenoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 62455620
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082468
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
1-[2-[3-(methoxymethyl)phenoxy]ethyl]triazole-4-carboxylic acid
CID 63984553
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
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid (CID 43151029) is 1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCOCCOc2ccccc2)nn1.
What is the InChIKey of 1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is HOXYBVDXDMBSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-13(18)12-10-16(15-14-12)6-7-19-8-9-20-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,18).
What are the key properties of 1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid?
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43151029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).