1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid

C11H13N3O3 — CID 10421571

IUPAC1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid
SMILESCCOCCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13N3O3/c1-2-17-6-5-14-10-4-3-8(11(15)16)7-9(10)12-13-14/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyWMEKSSRMRBKJPQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.17
Rot. Bonds5

About 1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid

1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid (PubChem CID 10421571) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid
PubChem CID10421571
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid
SMILESCCOCCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13N3O3/c1-2-17-6-5-14-10-4-3-8(11(15)16)7-9(10)12-13-14/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyWMEKSSRMRBKJPQ-UHFFFAOYSA-N
XLogP1.17
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.17
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 1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid (CID 10421571) is 1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid is CCOCCn1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid?
The InChIKey is WMEKSSRMRBKJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-17-6-5-14-10-4-3-8(11(15)16)7-9(10)12-13-14/h3-4,7H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid?
1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 10421571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).