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

C7H9N3O2 — CID 105433344

IUPAC5-cyclobutyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C1CCC1
InChIInChI=1S/C7H9N3O2/c11-7(12)6-5(8-10-9-6)4-2-1-3-4/h4H,1-3H2,(H,11,12)(H,8,9,10)
InChIKeyXTJTXLNAGWKZGZ-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.77
Rot. Bonds2

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

5-cyclobutyl-2H-triazole-4-carboxylic acid (PubChem CID 105433344) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 5-cyclobutyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclobutyl-2H-triazole-4-carboxylic acid
PubChem CID105433344
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name5-cyclobutyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C1CCC1
InChIInChI=1S/C7H9N3O2/c11-7(12)6-5(8-10-9-6)4-2-1-3-4/h4H,1-3H2,(H,11,12)(H,8,9,10)
InChIKeyXTJTXLNAGWKZGZ-UHFFFAOYSA-N
XLogP0.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-cyclobutyl-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

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-cyclobutyl-2H-triazole-4-carboxylic acid (CID 105433344) is 5-cyclobutyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclobutyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclobutyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1C1CCC1.
What is the InChIKey of 5-cyclobutyl-2H-triazole-4-carboxylic acid?
The InChIKey is XTJTXLNAGWKZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c11-7(12)6-5(8-10-9-6)4-2-1-3-4/h4H,1-3H2,(H,11,12)(H,8,9,10).
What are the key properties of 5-cyclobutyl-2H-triazole-4-carboxylic acid?
5-cyclobutyl-2H-triazole-4-carboxylic acid has a molecular weight of 167.17 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 105433344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).