1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole

C21H41N3O5 — CID 154684293

IUPAC1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
SMILESCCOCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1
InChIInChI=1S/C21H41N3O5/c1-4-25-11-9-7-5-6-8-10-24-18-21(22-23-24)19-28-15-14-26-12-13-27-16-17-29-20(2)3/h18,20H,4-17,19H2,1-3H3
InChIKeyUUWKYNYQSMXFCK-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.24
Rot. Bonds21

About 1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole

1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole (PubChem CID 154684293) has the molecular formula C21H41N3O5 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole.

Molecular Properties

Compound Name1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
PubChem CID154684293
Molecular FormulaC21H41N3O5
Molecular Weight415.58 g/mol
Exact Mass415.30
IUPAC Name1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
SMILESCCOCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1
InChIInChI=1S/C21H41N3O5/c1-4-25-11-9-7-5-6-8-10-24-18-21(22-23-24)19-28-15-14-26-12-13-27-16-17-29-20(2)3/h18,20H,4-17,19H2,1-3H3
InChIKeyUUWKYNYQSMXFCK-UHFFFAOYSA-N
XLogP3.24
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
The IUPAC name of 1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole (CID 154684293) is 1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole.
What is the SMILES notation for 1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
The canonical SMILES for 1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole is CCOCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1.
What is the InChIKey of 1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
The InChIKey is UUWKYNYQSMXFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O5/c1-4-25-11-9-7-5-6-8-10-24-18-21(22-23-24)19-28-15-14-26-12-13-27-16-17-29-20(2)3/h18,20H,4-17,19H2,1-3H3.
What are the key properties of 1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole has a molecular weight of 415.58 g/mol, XLogP of 3.24, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole is sourced from PubChem (CID 154684293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).