4-(4-fluorophenyl)-1-octyltriazole

C16H22FN3 — CID 102422427

IUPAC4-(4-fluorophenyl)-1-octyltriazole
SMILESCCCCCCCCn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C16H22FN3/c1-2-3-4-5-6-7-12-20-13-16(18-19-20)14-8-10-15(17)11-9-14/h8-11,13H,2-7,12H2,1H3
InChIKeyWDDBSMHNPGOAHP-UHFFFAOYSA-N
MW275.37 g/mol
LogP4.44
Rot. Bonds8

About 4-(4-fluorophenyl)-1-octyltriazole

4-(4-fluorophenyl)-1-octyltriazole (PubChem CID 102422427) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-octyltriazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-octyltriazole
PubChem CID102422427
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name4-(4-fluorophenyl)-1-octyltriazole
SMILESCCCCCCCCn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C16H22FN3/c1-2-3-4-5-6-7-12-20-13-16(18-19-20)14-8-10-15(17)11-9-14/h8-11,13H,2-7,12H2,1H3
InChIKeyWDDBSMHNPGOAHP-UHFFFAOYSA-N
XLogP4.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4-fluorophenyl)-1-octyltriazole?
The IUPAC name of 4-(4-fluorophenyl)-1-octyltriazole (CID 102422427) is 4-(4-fluorophenyl)-1-octyltriazole.
What is the SMILES notation for 4-(4-fluorophenyl)-1-octyltriazole?
The canonical SMILES for 4-(4-fluorophenyl)-1-octyltriazole is CCCCCCCCn1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of 4-(4-fluorophenyl)-1-octyltriazole?
The InChIKey is WDDBSMHNPGOAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-2-3-4-5-6-7-12-20-13-16(18-19-20)14-8-10-15(17)11-9-14/h8-11,13H,2-7,12H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-1-octyltriazole?
4-(4-fluorophenyl)-1-octyltriazole has a molecular weight of 275.37 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-octyltriazole is sourced from PubChem (CID 102422427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).