1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole

C12H14FN3O — CID 134838281

IUPAC1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole
SMILES[18F]CCOCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C12H14FN3O/c13-6-7-17-10-12-9-16(15-14-12)8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2/i13-1
InChIKeyYSOOVFOBEGJESH-HSGWXFLFSA-N
MW234.26 g/mol
LogP1.81
Rot. Bonds6

About 1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole

1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole (PubChem CID 134838281) has the molecular formula C12H14FN3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole
PubChem CID134838281
Molecular FormulaC12H14FN3O
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole
SMILES[18F]CCOCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C12H14FN3O/c13-6-7-17-10-12-9-16(15-14-12)8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2/i13-1
InChIKeyYSOOVFOBEGJESH-HSGWXFLFSA-N
XLogP1.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.81
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-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole?
The IUPAC name of 1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole (CID 134838281) is 1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole.
What is the SMILES notation for 1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole?
The canonical SMILES for 1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole is [18F]CCOCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole?
The InChIKey is YSOOVFOBEGJESH-HSGWXFLFSA-N. The full InChI is InChI=1S/C12H14FN3O/c13-6-7-17-10-12-9-16(15-14-12)8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2/i13-1.
What are the key properties of 1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole?
1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole has a molecular weight of 234.26 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-(18F)fluoroethoxymethyl)triazole is sourced from PubChem (CID 134838281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).