1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole

C14H27N3O4 — CID 58559428

IUPAC1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole
SMILESCCCCn1cc(COCCOCCOCCOC)nn1
InChIInChI=1S/C14H27N3O4/c1-3-4-5-17-12-14(15-16-17)13-21-11-10-20-9-8-19-7-6-18-2/h12H,3-11,13H2,1-2H3
InChIKeyCCKCMTNECLUTKU-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.27
Rot. Bonds14

About 1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole

1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole (PubChem CID 58559428) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole.

Molecular Properties

Compound Name1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole
PubChem CID58559428
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole
SMILESCCCCn1cc(COCCOCCOCCOC)nn1
InChIInChI=1S/C14H27N3O4/c1-3-4-5-17-12-14(15-16-17)13-21-11-10-20-9-8-19-7-6-18-2/h12H,3-11,13H2,1-2H3
InChIKeyCCKCMTNECLUTKU-UHFFFAOYSA-N
XLogP1.27
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole?
The IUPAC name of 1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole (CID 58559428) is 1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole.
What is the SMILES notation for 1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole?
The canonical SMILES for 1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole is CCCCn1cc(COCCOCCOCCOC)nn1.
What is the InChIKey of 1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole?
The InChIKey is CCKCMTNECLUTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-3-4-5-17-12-14(15-16-17)13-21-11-10-20-9-8-19-7-6-18-2/h12H,3-11,13H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole?
1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole has a molecular weight of 301.39 g/mol, XLogP of 1.27, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazole is sourced from PubChem (CID 58559428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).