5-butyl-1-pentyltriazole-4-carboxylic acid

C12H21N3O2 — CID 82205585

IUPAC5-butyl-1-pentyltriazole-4-carboxylic acid
SMILESCCCCCn1nnc(C(=O)O)c1CCCC
InChIInChI=1S/C12H21N3O2/c1-3-5-7-9-15-10(8-6-4-2)11(12(16)17)13-14-15/h3-9H2,1-2H3,(H,16,17)
InChIKeyALRUSYZUJNDLSL-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.51
Rot. Bonds8

About 5-butyl-1-pentyltriazole-4-carboxylic acid

5-butyl-1-pentyltriazole-4-carboxylic acid (PubChem CID 82205585) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-butyl-1-pentyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-pentyltriazole-4-carboxylic acid
PubChem CID82205585
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-butyl-1-pentyltriazole-4-carboxylic acid
SMILESCCCCCn1nnc(C(=O)O)c1CCCC
InChIInChI=1S/C12H21N3O2/c1-3-5-7-9-15-10(8-6-4-2)11(12(16)17)13-14-15/h3-9H2,1-2H3,(H,16,17)
InChIKeyALRUSYZUJNDLSL-UHFFFAOYSA-N
XLogP2.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.51
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

1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid
CID 82205617
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
5-amino-1-pentyltriazole-4-carboxylic acid
CID 129451116
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-pentyltriazole-4-carboxylic acid?
The IUPAC name of 5-butyl-1-pentyltriazole-4-carboxylic acid (CID 82205585) is 5-butyl-1-pentyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-butyl-1-pentyltriazole-4-carboxylic acid?
The canonical SMILES for 5-butyl-1-pentyltriazole-4-carboxylic acid is CCCCCn1nnc(C(=O)O)c1CCCC.
What is the InChIKey of 5-butyl-1-pentyltriazole-4-carboxylic acid?
The InChIKey is ALRUSYZUJNDLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-5-7-9-15-10(8-6-4-2)11(12(16)17)13-14-15/h3-9H2,1-2H3,(H,16,17).
What are the key properties of 5-butyl-1-pentyltriazole-4-carboxylic acid?
5-butyl-1-pentyltriazole-4-carboxylic acid has a molecular weight of 239.32 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-pentyltriazole-4-carboxylic acid is sourced from PubChem (CID 82205585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).