1-octyltriazole-4-carboxylic acid

C11H19N3O2 — CID 62060247

IUPAC1-octyltriazole-4-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H19N3O2/c1-2-3-4-5-6-7-8-14-9-10(11(15)16)12-13-14/h9H,2-8H2,1H3,(H,15,16)
InChIKeyZOYWYVRQXQBQLK-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.34
Rot. Bonds8

About 1-octyltriazole-4-carboxylic acid

1-octyltriazole-4-carboxylic acid (PubChem CID 62060247) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-octyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-octyltriazole-4-carboxylic acid
PubChem CID62060247
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name1-octyltriazole-4-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H19N3O2/c1-2-3-4-5-6-7-8-14-9-10(11(15)16)12-13-14/h9H,2-8H2,1H3,(H,15,16)
InChIKeyZOYWYVRQXQBQLK-UHFFFAOYSA-N
XLogP2.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of 1-octyltriazole-4-carboxylic acid?
The IUPAC name of 1-octyltriazole-4-carboxylic acid (CID 62060247) is 1-octyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-octyltriazole-4-carboxylic acid?
The canonical SMILES for 1-octyltriazole-4-carboxylic acid is CCCCCCCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-octyltriazole-4-carboxylic acid?
The InChIKey is ZOYWYVRQXQBQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-2-3-4-5-6-7-8-14-9-10(11(15)16)12-13-14/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 1-octyltriazole-4-carboxylic acid?
1-octyltriazole-4-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyltriazole-4-carboxylic acid is sourced from PubChem (CID 62060247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).