1-decyltriazole-4-carboxylic acid

C13H23N3O2 — CID 62223096

IUPAC1-decyltriazole-4-carboxylic acid
SMILESCCCCCCCCCCn1cc(C(=O)O)nn1
InChIInChI=1S/C13H23N3O2/c1-2-3-4-5-6-7-8-9-10-16-11-12(13(17)18)14-15-16/h11H,2-10H2,1H3,(H,17,18)
InChIKeyTYPJOXYEQAXBOL-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.12
Rot. Bonds10

About 1-decyltriazole-4-carboxylic acid

1-decyltriazole-4-carboxylic acid (PubChem CID 62223096) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-decyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-decyltriazole-4-carboxylic acid
PubChem CID62223096
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-decyltriazole-4-carboxylic acid
SMILESCCCCCCCCCCn1cc(C(=O)O)nn1
InChIInChI=1S/C13H23N3O2/c1-2-3-4-5-6-7-8-9-10-16-11-12(13(17)18)14-15-16/h11H,2-10H2,1H3,(H,17,18)
InChIKeyTYPJOXYEQAXBOL-UHFFFAOYSA-N
XLogP3.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.12
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-decyltriazole-4-carboxylic acid?
The IUPAC name of 1-decyltriazole-4-carboxylic acid (CID 62223096) is 1-decyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-decyltriazole-4-carboxylic acid?
The canonical SMILES for 1-decyltriazole-4-carboxylic acid is CCCCCCCCCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-decyltriazole-4-carboxylic acid?
The InChIKey is TYPJOXYEQAXBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-2-3-4-5-6-7-8-9-10-16-11-12(13(17)18)14-15-16/h11H,2-10H2,1H3,(H,17,18).
What are the key properties of 1-decyltriazole-4-carboxylic acid?
1-decyltriazole-4-carboxylic acid has a molecular weight of 253.35 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyltriazole-4-carboxylic acid is sourced from PubChem (CID 62223096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).