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

C20H39N3O5 — CID 154684427

IUPAC1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
SMILESCOCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1
InChIInChI=1S/C20H39N3O5/c1-19(2)28-16-15-26-12-11-25-13-14-27-18-20-17-23(22-21-20)9-7-5-4-6-8-10-24-3/h17,19H,4-16,18H2,1-3H3
InChIKeyFBLZHADSXINJRJ-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.85
Rot. Bonds20

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

1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole (PubChem CID 154684427) has the molecular formula C20H39N3O5 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole.

Molecular Properties

Compound Name1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
PubChem CID154684427
Molecular FormulaC20H39N3O5
Molecular Weight401.55 g/mol
Exact Mass401.29
IUPAC Name1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
SMILESCOCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1
InChIInChI=1S/C20H39N3O5/c1-19(2)28-16-15-26-12-11-25-13-14-27-18-20-17-23(22-21-20)9-7-5-4-6-8-10-24-3/h17,19H,4-16,18H2,1-3H3
InChIKeyFBLZHADSXINJRJ-UHFFFAOYSA-N
XLogP2.85
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.85
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-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
The IUPAC name of 1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole (CID 154684427) is 1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole.
What is the SMILES notation for 1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
The canonical SMILES for 1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole is COCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1.
What is the InChIKey of 1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
The InChIKey is FBLZHADSXINJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O5/c1-19(2)28-16-15-26-12-11-25-13-14-27-18-20-17-23(22-21-20)9-7-5-4-6-8-10-24-3/h17,19H,4-16,18H2,1-3H3.
What are the key properties of 1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole has a molecular weight of 401.55 g/mol, XLogP of 2.85, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole is sourced from PubChem (CID 154684427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).