1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one

C20H20FN3O — CID 168655104

IUPAC1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one
SMILESO=C(c1cccc(F)c1)C(CCCCc1ccccc1)n1cncn1
InChIInChI=1S/C20H20FN3O/c21-18-11-6-10-17(13-18)20(25)19(24-15-22-14-23-24)12-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-11,13-15,19H,4-5,9,12H2
InChIKeyAFCDDKAXUQBWMH-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.25
Rot. Bonds8

About 1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one

1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one (PubChem CID 168655104) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one
PubChem CID168655104
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one
SMILESO=C(c1cccc(F)c1)C(CCCCc1ccccc1)n1cncn1
InChIInChI=1S/C20H20FN3O/c21-18-11-6-10-17(13-18)20(25)19(24-15-22-14-23-24)12-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-11,13-15,19H,4-5,9,12H2
InChIKeyAFCDDKAXUQBWMH-UHFFFAOYSA-N
XLogP4.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.25
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-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one?
The IUPAC name of 1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one (CID 168655104) is 1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one.
What is the SMILES notation for 1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one?
The canonical SMILES for 1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one is O=C(c1cccc(F)c1)C(CCCCc1ccccc1)n1cncn1.
What is the InChIKey of 1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one?
The InChIKey is AFCDDKAXUQBWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c21-18-11-6-10-17(13-18)20(25)19(24-15-22-14-23-24)12-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-11,13-15,19H,4-5,9,12H2.
What are the key properties of 1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one?
1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one has a molecular weight of 337.40 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-6-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one is sourced from PubChem (CID 168655104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).