1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid

C17H23N3O3 — CID 94944045

IUPAC1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
SMILESCCCCCCn1nnc(C(=O)O)c1CCOc1ccccc1
InChIInChI=1S/C17H23N3O3/c1-2-3-4-8-12-20-15(16(17(21)22)18-19-20)11-13-23-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,21,22)
InChIKeyJGAJQEPFXXVGOZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.18
Rot. Bonds10

About 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid

1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid (PubChem CID 94944045) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
PubChem CID94944045
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
SMILESCCCCCCn1nnc(C(=O)O)c1CCOc1ccccc1
InChIInChI=1S/C17H23N3O3/c1-2-3-4-8-12-20-15(16(17(21)22)18-19-20)11-13-23-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,21,22)
InChIKeyJGAJQEPFXXVGOZ-UHFFFAOYSA-N
XLogP3.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid
CID 82205255

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid (CID 94944045) is 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid is CCCCCCn1nnc(C(=O)O)c1CCOc1ccccc1.
What is the InChIKey of 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid?
The InChIKey is JGAJQEPFXXVGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-2-3-4-8-12-20-15(16(17(21)22)18-19-20)11-13-23-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,21,22).
What are the key properties of 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid?
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94944045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).