1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid

C16H21N3O3 — CID 82205934

IUPAC1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
SMILESCCCCCCn1nnc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C16H21N3O3/c1-2-3-4-8-11-19-14(15(16(20)21)17-18-19)12-22-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,(H,20,21)
InChIKeyOQIPTIXARPQXAN-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.14
Rot. Bonds9

About 1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid

1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid (PubChem CID 82205934) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
PubChem CID82205934
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
SMILESCCCCCCn1nnc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C16H21N3O3/c1-2-3-4-8-11-19-14(15(16(20)21)17-18-19)12-22-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,(H,20,21)
InChIKeyOQIPTIXARPQXAN-UHFFFAOYSA-N
XLogP3.14
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid
CID 82205255
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid (CID 82205934) is 1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid is CCCCCCn1nnc(C(=O)O)c1COc1ccccc1.
What is the InChIKey of 1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid?
The InChIKey is OQIPTIXARPQXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-3-4-8-11-19-14(15(16(20)21)17-18-19)12-22-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,(H,20,21).
What are the key properties of 1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid?
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82205934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).