1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole

C12H14FN3O — CID 2948887

IUPAC1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole
SMILESFc1ccccc1OCCCCn1cncn1
InChIInChI=1S/C12H14FN3O/c13-11-5-1-2-6-12(11)17-8-4-3-7-16-10-14-9-15-16/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyBKSJIYWKRGBHEG-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.28
Rot. Bonds6

About 1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole

1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole (PubChem CID 2948887) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole
PubChem CID2948887
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole
SMILESFc1ccccc1OCCCCn1cncn1
InChIInChI=1S/C12H14FN3O/c13-11-5-1-2-6-12(11)17-8-4-3-7-16-10-14-9-15-16/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyBKSJIYWKRGBHEG-UHFFFAOYSA-N
XLogP2.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole (CID 2948887) is 1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole is Fc1ccccc1OCCCCn1cncn1.
What is the InChIKey of 1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole?
The InChIKey is BKSJIYWKRGBHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c13-11-5-1-2-6-12(11)17-8-4-3-7-16-10-14-9-15-16/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole?
1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole has a molecular weight of 235.26 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenoxy)butyl]-1,2,4-triazole is sourced from PubChem (CID 2948887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).