1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole

C19H20FN3O — CID 175066010

IUPAC1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole
SMILESFc1cccc(COc2ccc(CCCCn3ccnn3)cc2)c1
InChIInChI=1S/C19H20FN3O/c20-18-6-3-5-17(14-18)15-24-19-9-7-16(8-10-19)4-1-2-12-23-13-11-21-22-23/h3,5-11,13-14H,1-2,4,12,15H2
InChIKeyHGUKUBXNZAVGNE-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.02
Rot. Bonds8

About 1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole

1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole (PubChem CID 175066010) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole.

Molecular Properties

Compound Name1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole
PubChem CID175066010
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole
SMILESFc1cccc(COc2ccc(CCCCn3ccnn3)cc2)c1
InChIInChI=1S/C19H20FN3O/c20-18-6-3-5-17(14-18)15-24-19-9-7-16(8-10-19)4-1-2-12-23-13-11-21-22-23/h3,5-11,13-14H,1-2,4,12,15H2
InChIKeyHGUKUBXNZAVGNE-UHFFFAOYSA-N
XLogP4.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.02
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-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole?
The IUPAC name of 1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole (CID 175066010) is 1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole.
What is the SMILES notation for 1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole?
The canonical SMILES for 1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole is Fc1cccc(COc2ccc(CCCCn3ccnn3)cc2)c1.
What is the InChIKey of 1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole?
The InChIKey is HGUKUBXNZAVGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O/c20-18-6-3-5-17(14-18)15-24-19-9-7-16(8-10-19)4-1-2-12-23-13-11-21-22-23/h3,5-11,13-14H,1-2,4,12,15H2.
What are the key properties of 1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole?
1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole has a molecular weight of 325.39 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-fluorophenyl)methoxy]phenyl]butyl]triazole is sourced from PubChem (CID 175066010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).