1-(pyridin-2-yl)-1H-1,2,3-benzotriazole

• ChemBase ID: 177154
• Molecular Formular: C11H8N4
• Molecular Mass: 196.20802
• Monoisotopic Mass: 196.07489628
• SMILES: c1ccc2c(c1)nnn2c1ccccn1
• Canonical SMILES: c1ccc(nc1)n1nnc2c1cccc2
• InChI: InChI=1S/C11H8N4/c1-2-6-10-9(5-1)13-14-15(10)11-7-3-4-8-12-11/h1-8H
• InChIKey: CPWBWUGSSFRASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(pyridin-2-yl)-1,2,3-benzotriazole
• Synonyms: 1-(2-Pyridyl)-1H-benzotriazole; 1-(2-Pyridinyl)benzotriazole

Database IDs

• CAS Number: 13174-93-1
• PubChem SID: 164233064
• PubChem CID: 151802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4596708
• LogD (pH = 7.4): 2.4597013
• Log P: 2.4597018
• Molar Refractivity: 56.889 cm^3
• Polarizability: 22.492065 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Solid
• Melting Point: >300°C (dec.)