1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole

C16H31N3O4 — CID 90326525

IUPAC1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole
SMILESCCOCCOCCn1cc(COCCOCCC(C)C)nn1
InChIInChI=1S/C16H31N3O4/c1-4-20-9-10-22-8-6-19-13-16(17-18-19)14-23-12-11-21-7-5-15(2)3/h13,15H,4-12,14H2,1-3H3
InChIKeyJERNHXNJQPIETE-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.91
Rot. Bonds15

About 1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole

1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole (PubChem CID 90326525) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole.

Molecular Properties

Compound Name1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole
PubChem CID90326525
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Name1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole
SMILESCCOCCOCCn1cc(COCCOCCC(C)C)nn1
InChIInChI=1S/C16H31N3O4/c1-4-20-9-10-22-8-6-19-13-16(17-18-19)14-23-12-11-21-7-5-15(2)3/h13,15H,4-12,14H2,1-3H3
InChIKeyJERNHXNJQPIETE-UHFFFAOYSA-N
XLogP1.91
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.91
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-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole?
The IUPAC name of 1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole (CID 90326525) is 1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole.
What is the SMILES notation for 1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole?
The canonical SMILES for 1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole is CCOCCOCCn1cc(COCCOCCC(C)C)nn1.
What is the InChIKey of 1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole?
The InChIKey is JERNHXNJQPIETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-4-20-9-10-22-8-6-19-13-16(17-18-19)14-23-12-11-21-7-5-15(2)3/h13,15H,4-12,14H2,1-3H3.
What are the key properties of 1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole?
1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole has a molecular weight of 329.44 g/mol, XLogP of 1.91, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyethoxy)ethyl]-4-[2-(3-methylbutoxy)ethoxymethyl]triazole is sourced from PubChem (CID 90326525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).