1-benzyl-4-hexyltriazole

C15H21N3 — CID 54772019

IUPAC1-benzyl-4-hexyltriazole
SMILESCCCCCCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C15H21N3/c1-2-3-4-8-11-15-13-18(17-16-15)12-14-9-6-5-7-10-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3
InChIKeyFXKPYNYHIYSBFS-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.45
Rot. Bonds7

About 1-benzyl-4-hexyltriazole

1-benzyl-4-hexyltriazole (PubChem CID 54772019) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-benzyl-4-hexyltriazole.

Molecular Properties

Compound Name1-benzyl-4-hexyltriazole
PubChem CID54772019
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name1-benzyl-4-hexyltriazole
SMILESCCCCCCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C15H21N3/c1-2-3-4-8-11-15-13-18(17-16-15)12-14-9-6-5-7-10-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3
InChIKeyFXKPYNYHIYSBFS-UHFFFAOYSA-N
XLogP3.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.45
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 1-benzyl-4-hexyltriazole?
The IUPAC name of 1-benzyl-4-hexyltriazole (CID 54772019) is 1-benzyl-4-hexyltriazole.
What is the SMILES notation for 1-benzyl-4-hexyltriazole?
The canonical SMILES for 1-benzyl-4-hexyltriazole is CCCCCCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-hexyltriazole?
The InChIKey is FXKPYNYHIYSBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-2-3-4-8-11-15-13-18(17-16-15)12-14-9-6-5-7-10-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3.
What are the key properties of 1-benzyl-4-hexyltriazole?
1-benzyl-4-hexyltriazole has a molecular weight of 243.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hexyltriazole is sourced from PubChem (CID 54772019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).