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

• ChemBase ID: 120537
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: n1(nc2c(n1)cc(c(c2)N)C)c1ccccc1
• Canonical SMILES: Nc1cc2nn(nc2cc1C)c1ccccc1
• InChI: InChI=1S/C13H12N4/c1-9-7-12-13(8-11(9)14)16-17(15-12)10-5-3-2-4-6-10/h2-8H,14H2,1H3
• InChIKey: ITGZELOHCKIVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 6-methyl-2-phenyl-1,2,3-benzotriazol-5-amine
• Synonyms: 6-methyl-2-phenyl-2H-benzo[d][1,2,3]triazol-5-amine

Database IDs

• PubChem SID: 162214890
• PubChem CID: 614180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.687018
• LogD (pH = 7.4): 2.687395
• Log P: 2.6874
• Molar Refractivity: 79.1154 cm^3
• Polarizability: 26.987751 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true