1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole

C11H12FN3O — CID 2199969

IUPAC1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole
SMILESFc1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C11H12FN3O/c12-10-2-4-11(5-3-10)16-7-1-6-15-9-13-8-14-15/h2-5,8-9H,1,6-7H2
InChIKeyXXGCWMWHMYGPQN-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.89
Rot. Bonds5

About 1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole

1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole (PubChem CID 2199969) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole
PubChem CID2199969
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole
SMILESFc1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C11H12FN3O/c12-10-2-4-11(5-3-10)16-7-1-6-15-9-13-8-14-15/h2-5,8-9H,1,6-7H2
InChIKeyXXGCWMWHMYGPQN-UHFFFAOYSA-N
XLogP1.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.89
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-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole?
The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole (CID 2199969) is 1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole is Fc1ccc(OCCCn2cncn2)cc1.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole?
The InChIKey is XXGCWMWHMYGPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c12-10-2-4-11(5-3-10)16-7-1-6-15-9-13-8-14-15/h2-5,8-9H,1,6-7H2.
What are the key properties of 1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole?
1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole has a molecular weight of 221.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propyl]-1,2,4-triazole is sourced from PubChem (CID 2199969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).