1-hydroxy-5-octyltriazole-4-carboxylic acid

C11H19N3O3 — CID 174787891

IUPAC1-hydroxy-5-octyltriazole-4-carboxylic acid
SMILESCCCCCCCCc1c(C(=O)O)nnn1O
InChIInChI=1S/C11H19N3O3/c1-2-3-4-5-6-7-8-9-10(11(15)16)12-13-14(9)17/h17H,2-8H2,1H3,(H,15,16)
InChIKeyHIRGLLTVRZFSLL-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.12
Rot. Bonds8

About 1-hydroxy-5-octyltriazole-4-carboxylic acid

1-hydroxy-5-octyltriazole-4-carboxylic acid (PubChem CID 174787891) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-hydroxy-5-octyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-5-octyltriazole-4-carboxylic acid
PubChem CID174787891
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name1-hydroxy-5-octyltriazole-4-carboxylic acid
SMILESCCCCCCCCc1c(C(=O)O)nnn1O
InChIInChI=1S/C11H19N3O3/c1-2-3-4-5-6-7-8-9-10(11(15)16)12-13-14(9)17/h17H,2-8H2,1H3,(H,15,16)
InChIKeyHIRGLLTVRZFSLL-UHFFFAOYSA-N
XLogP2.12
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-hydroxy-5-octyltriazole-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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-octyltriazole-4-carboxylic acid?
The IUPAC name of 1-hydroxy-5-octyltriazole-4-carboxylic acid (CID 174787891) is 1-hydroxy-5-octyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-hydroxy-5-octyltriazole-4-carboxylic acid?
The canonical SMILES for 1-hydroxy-5-octyltriazole-4-carboxylic acid is CCCCCCCCc1c(C(=O)O)nnn1O.
What is the InChIKey of 1-hydroxy-5-octyltriazole-4-carboxylic acid?
The InChIKey is HIRGLLTVRZFSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-2-3-4-5-6-7-8-9-10(11(15)16)12-13-14(9)17/h17H,2-8H2,1H3,(H,15,16).
What are the key properties of 1-hydroxy-5-octyltriazole-4-carboxylic acid?
1-hydroxy-5-octyltriazole-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-octyltriazole-4-carboxylic acid is sourced from PubChem (CID 174787891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).