5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid

C16H27N3O2 — CID 82205617

IUPAC5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid
SMILESCCCCCn1nnc(C(=O)O)c1CCC1CCCCC1
InChIInChI=1S/C16H27N3O2/c1-2-3-7-12-19-14(15(16(20)21)17-18-19)11-10-13-8-5-4-6-9-13/h13H,2-12H2,1H3,(H,20,21)
InChIKeyDNCQWYPMXRVNAL-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.68
Rot. Bonds8

About 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid

5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid (PubChem CID 82205617) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid
PubChem CID82205617
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid
SMILESCCCCCn1nnc(C(=O)O)c1CCC1CCCCC1
InChIInChI=1S/C16H27N3O2/c1-2-3-7-12-19-14(15(16(20)21)17-18-19)11-10-13-8-5-4-6-9-13/h13H,2-12H2,1H3,(H,20,21)
InChIKeyDNCQWYPMXRVNAL-UHFFFAOYSA-N
XLogP3.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-cyclohexylethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 82211441
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde
CID 82208091
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile
CID 82205794
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
5-(2-cyclohexylethyl)-1-propyltriazole-4-carbaldehyde
CID 82205078
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 94942250

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid?
The IUPAC name of 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid (CID 82205617) is 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid is CCCCCn1nnc(C(=O)O)c1CCC1CCCCC1.
What is the InChIKey of 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid?
The InChIKey is DNCQWYPMXRVNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-2-3-7-12-19-14(15(16(20)21)17-18-19)11-10-13-8-5-4-6-9-13/h13H,2-12H2,1H3,(H,20,21).
What are the key properties of 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid?
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid is sourced from PubChem (CID 82205617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).