2-(4-ethoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-amine

• ChemBase ID: 13140
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c1(cc2c(cc1C)nn(n2)c1ccc(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)n1nc2c(n1)cc(c(c2)N)C
• InChI: InChI=1S/C15H16N4O/c1-3-20-12-6-4-11(5-7-12)19-17-14-8-10(2)13(16)9-15(14)18-19/h4-9H,3,16H2,1-2H3
• InChIKey: CJWZEJBAZIUQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-6-methyl-1,2,3-benzotriazol-5-amine
• Synonyms: 2-(4-ethoxyphenyl)-6-methyl-2H-benzo[d][1,2,3]triazol-5-amine; 2-(4-Ethoxy-phenyl)-6-methyl-2H-benzotriazol-5-yl-amine

Database IDs

• MDL Number: MFCD02615070
• PubChem SID: 160976447
• PubChem CID: 675395

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.776914
• LogD (pH = 7.4): 2.7771964
• Log P: 2.7772
• Molar Refractivity: 90.3272 cm^3
• Polarizability: 31.310154 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false