1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole

C11H20FN3O2 — CID 171649266

IUPAC1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole
SMILESCCC(C)n1cc(COCCOCCF)nn1
InChIInChI=1S/C11H20FN3O2/c1-3-10(2)15-8-11(13-14-15)9-17-7-6-16-5-4-12/h8,10H,3-7,9H2,1-2H3
InChIKeyBXICHULUHZRUEW-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.75
Rot. Bonds9

About 1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole

1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole (PubChem CID 171649266) has the molecular formula C11H20FN3O2 and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole.

Molecular Properties

Compound Name1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole
PubChem CID171649266
Molecular FormulaC11H20FN3O2
Molecular Weight245.30 g/mol
Exact Mass245.15
IUPAC Name1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole
SMILESCCC(C)n1cc(COCCOCCF)nn1
InChIInChI=1S/C11H20FN3O2/c1-3-10(2)15-8-11(13-14-15)9-17-7-6-16-5-4-12/h8,10H,3-7,9H2,1-2H3
InChIKeyBXICHULUHZRUEW-UHFFFAOYSA-N
XLogP1.75
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
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-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole?
The IUPAC name of 1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole (CID 171649266) is 1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole.
What is the SMILES notation for 1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole?
The canonical SMILES for 1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole is CCC(C)n1cc(COCCOCCF)nn1.
What is the InChIKey of 1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole?
The InChIKey is BXICHULUHZRUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FN3O2/c1-3-10(2)15-8-11(13-14-15)9-17-7-6-16-5-4-12/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole?
1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole has a molecular weight of 245.30 g/mol, XLogP of 1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[2-(2-fluoroethoxy)ethoxymethyl]triazole is sourced from PubChem (CID 171649266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).