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

C12H14FN3O — CID 87571128

IUPAC1-benzyl-4-(2-fluoroethoxymethyl)triazole
SMILESFCCOCc1cn(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
InChIKeyYSOOVFOBEGJESH-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.81
Rot. Bonds6

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

1-benzyl-4-(2-fluoroethoxymethyl)triazole (PubChem CID 87571128) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-benzyl-4-(2-fluoroethoxymethyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(2-fluoroethoxymethyl)triazole
PubChem CID87571128
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name1-benzyl-4-(2-fluoroethoxymethyl)triazole
SMILESFCCOCc1cn(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
InChIKeyYSOOVFOBEGJESH-UHFFFAOYSA-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 ≤ 500235.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-benzyl-4-(2-fluoroethoxymethyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-fluoroethoxymethyl)triazole?
The IUPAC name of 1-benzyl-4-(2-fluoroethoxymethyl)triazole (CID 87571128) is 1-benzyl-4-(2-fluoroethoxymethyl)triazole.
What is the SMILES notation for 1-benzyl-4-(2-fluoroethoxymethyl)triazole?
The canonical SMILES for 1-benzyl-4-(2-fluoroethoxymethyl)triazole is FCCOCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-(2-fluoroethoxymethyl)triazole?
The InChIKey is YSOOVFOBEGJESH-UHFFFAOYSA-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.
What are the key properties of 1-benzyl-4-(2-fluoroethoxymethyl)triazole?
1-benzyl-4-(2-fluoroethoxymethyl)triazole has a molecular weight of 235.26 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-fluoroethoxymethyl)triazole is sourced from PubChem (CID 87571128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).