2-phenyl-4,5,6,7-tetrahydro-2H-1,2,3-benzotriazol-4-one

• ChemBase ID: 311118
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: n1n(nc2c1C(=O)CCC2)c1ccccc1
• Canonical SMILES: O=C1CCCc2c1nn(n2)c1ccccc1
• InChI: InChI=1S/C12H11N3O/c16-11-8-4-7-10-12(11)14-15(13-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: VQHCVLOZJJUGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4,5,6,7-tetrahydro-2H-1,2,3-benzotriazol-4-one
• IUPAC Traditional name: 2-phenyl-6,7-dihydro-5H-1,2,3-benzotriazol-4-one
• Synonyms: 2-phenyl-2,5,6,7-tetrahydro-4H-1,2,3-benzotriazol-4-one

Database IDs

• CAS Number: 97507-52-3
• MDL Number: MFCD00168390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4373
• LogD (pH = 7.4): 1.4373
• Log P: 1.4373
• Molar Refractivity: 71.1405 cm^3
• Polarizability: 23.210012 Å^3
• Polar Surface Area: 47.78 Å^2