[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol

C17H22FN3O — CID 82206066

IUPAC[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
SMILESCCCCCCn1nnc(CO)c1/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O/c1-2-3-4-5-12-21-17(16(13-22)19-20-21)11-8-14-6-9-15(18)10-7-14/h6-11,22H,2-5,12-13H2,1H3/b11-8+
InChIKeyQSIWWXBPIQIJBY-DHZHZOJOSA-N
MW303.38 g/mol
LogP3.66
Rot. Bonds8

About [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol

[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol (PubChem CID 82206066) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
PubChem CID82206066
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
SMILESCCCCCCn1nnc(CO)c1/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O/c1-2-3-4-5-12-21-17(16(13-22)19-20-21)11-8-14-6-9-15(18)10-7-14/h6-11,22H,2-5,12-13H2,1H3/b11-8+
InChIKeyQSIWWXBPIQIJBY-DHZHZOJOSA-N
XLogP3.66
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
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 [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol?
The IUPAC name of [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol (CID 82206066) is [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol.
What is the SMILES notation for [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol?
The canonical SMILES for [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol is CCCCCCn1nnc(CO)c1/C=C/c1ccc(F)cc1.
What is the InChIKey of [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol?
The InChIKey is QSIWWXBPIQIJBY-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-2-3-4-5-12-21-17(16(13-22)19-20-21)11-8-14-6-9-15(18)10-7-14/h6-11,22H,2-5,12-13H2,1H3/b11-8+.
What are the key properties of [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol?
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol has a molecular weight of 303.38 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol is sourced from PubChem (CID 82206066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).