1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid

C10H8FN3O2 — CID 21282615

IUPAC1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C10H8FN3O2/c11-8-4-2-1-3-7(8)5-14-6-9(10(15)16)12-13-14/h1-4,6H,5H2,(H,15,16)
InChIKeyQOQJFBGZXPUNOZ-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.16
Rot. Bonds3

About 1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid

1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 21282615) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID21282615
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Name1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C10H8FN3O2/c11-8-4-2-1-3-7(8)5-14-6-9(10(15)16)12-13-14/h1-4,6H,5H2,(H,15,16)
InChIKeyQOQJFBGZXPUNOZ-UHFFFAOYSA-N
XLogP1.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid 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-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid (CID 21282615) is 1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccccc2F)nn1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is QOQJFBGZXPUNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2/c11-8-4-2-1-3-7(8)5-14-6-9(10(15)16)12-13-14/h1-4,6H,5H2,(H,15,16).
What are the key properties of 1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid?
1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 221.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 21282615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).