1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid

C11H19N3O3 — CID 62060757

IUPAC1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCCCOCCn1nnc(C(=O)O)c1CC
InChIInChI=1S/C11H19N3O3/c1-3-5-7-17-8-6-14-9(4-2)10(11(15)16)12-13-14/h3-8H2,1-2H3,(H,15,16)
InChIKeyVUUDDELFPGRNQG-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.36
Rot. Bonds8

About 1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid

1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid (PubChem CID 62060757) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid
PubChem CID62060757
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCCCOCCn1nnc(C(=O)O)c1CC
InChIInChI=1S/C11H19N3O3/c1-3-5-7-17-8-6-14-9(4-2)10(11(15)16)12-13-14/h3-8H2,1-2H3,(H,15,16)
InChIKeyVUUDDELFPGRNQG-UHFFFAOYSA-N
XLogP1.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.36
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-butoxyethyl)-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid (CID 62060757) is 1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid is CCCCOCCn1nnc(C(=O)O)c1CC.
What is the InChIKey of 1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid?
The InChIKey is VUUDDELFPGRNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-3-5-7-17-8-6-14-9(4-2)10(11(15)16)12-13-14/h3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid?
1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 62060757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).