5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid

C13H23N3O3 — CID 102643235

IUPAC5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
SMILESCCCCCCCCn1nnc(C(=O)O)c1COC
InChIInChI=1S/C13H23N3O3/c1-3-4-5-6-7-8-9-16-11(10-19-2)12(13(17)18)14-15-16/h3-10H2,1-2H3,(H,17,18)
InChIKeyILYOEEJVZSPNBI-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.48
Rot. Bonds10

About 5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid

5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid (PubChem CID 102643235) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
PubChem CID102643235
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
SMILESCCCCCCCCn1nnc(C(=O)O)c1COC
InChIInChI=1S/C13H23N3O3/c1-3-4-5-6-7-8-9-16-11(10-19-2)12(13(17)18)14-15-16/h3-10H2,1-2H3,(H,17,18)
InChIKeyILYOEEJVZSPNBI-UHFFFAOYSA-N
XLogP2.48
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid (CID 102643235) is 5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid is CCCCCCCCn1nnc(C(=O)O)c1COC.
What is the InChIKey of 5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid?
The InChIKey is ILYOEEJVZSPNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-3-4-5-6-7-8-9-16-11(10-19-2)12(13(17)18)14-15-16/h3-10H2,1-2H3,(H,17,18).
What are the key properties of 5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid?
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid is sourced from PubChem (CID 102643235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).