2-phenyl-2H-1,2,3-benzotriazol-5-amine

• ChemBase ID: 12900
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c1(ccc2c(c1)nn(n2)c1ccccc1)N
• Canonical SMILES: Nc1ccc2c(c1)nn(n2)c1ccccc1
• InChI: InChI=1S/C12H10N4/c13-9-6-7-11-12(8-9)15-16(14-11)10-4-2-1-3-5-10/h1-8H,13H2
• InChIKey: NIOQXFRLZIIVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 2-phenyl-1,2,3-benzotriazol-5-amine
• Synonyms: 2-phenyl-2H-benzo[d][1,2,3]triazol-5-amine; 2-Phenyl-2H-benzotriazol-5-ylamine

Database IDs

• CAS Number: 21819-66-9
• MDL Number: MFCD00179563
• PubChem SID: 160976207
• PubChem CID: 721090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2195346
• LogD (pH = 7.4): 2.2201917
• Log P: 2.2202
• Molar Refractivity: 74.0742 cm^3
• Polarizability: 25.224243 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false