5-benzyl-2H-triazole-4-carboxylic acid

C10H9N3O2 — CID 68584673

IUPAC5-benzyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Cc1ccccc1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-8(11-13-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
InChIKeyAMZMWJYZNYCDFD-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.09
Rot. Bonds3

About 5-benzyl-2H-triazole-4-carboxylic acid

5-benzyl-2H-triazole-4-carboxylic acid (PubChem CID 68584673) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 5-benzyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-2H-triazole-4-carboxylic acid
PubChem CID68584673
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name5-benzyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Cc1ccccc1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-8(11-13-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
InChIKeyAMZMWJYZNYCDFD-UHFFFAOYSA-N
XLogP1.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-benzyl-2H-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

Related Compounds

5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 3159718
methyl 4-phenyl-1H-1,2,3-triazole-5-carboxylate
CID 6401647
4-(4-fluorophenyl)-1H-1,2,3-triazole-5-carboxylic acid
CID 17973698
4-(3-fluorophenyl)-1H-1,2,3-triazole-5-carboxylic acid
CID 49842919
4-(2-Fluorophenyl)-1H-1,2,3-triazole-5-carboxylic acid
CID 49842924
Ethyl 5-phenyl-1H-1,2,3-triazole-4-carboxylate
CID 612461
US20240091200, Example 13
CID 105512103
4-(o-tolyl)-1H-1,2,3-triazole-5-carboxylic acid
CID 50919351
5-(2-Fluorophenyl)-2-methyl-2H-1,2,3-triazole-4-carboxylic acid
CID 84130076
5-[2-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylic acid
CID 53484235
5-(4-Fluoro-phenyl)-2-methyl-2H-[1,2,3]triazole-4-carboxylic acid
CID 17973690
4-(3-Fluorophenyl)-1,2,5-thiadiazole-3-carboxylic acid
CID 21852335

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-2H-triazole-4-carboxylic acid (CID 68584673) is 5-benzyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2H-triazole-4-carboxylic acid?
The InChIKey is AMZMWJYZNYCDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-10(15)9-8(11-13-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13).
What are the key properties of 5-benzyl-2H-triazole-4-carboxylic acid?
5-benzyl-2H-triazole-4-carboxylic acid has a molecular weight of 203.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 68584673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).