2-(naphthalen-1-yl)-2H-1,2,3-benzotriazol-5-amine

• ChemBase ID: 120512
• Molecular Formular: C16H12N4
• Molecular Mass: 260.29328
• Monoisotopic Mass: 260.1061964
• SMILES: n1(nc2c(n1)ccc(c2)N)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1ccc2c(c1)nn(n2)c1cccc2c1cccc2
• InChI: InChI=1S/C16H12N4/c17-12-8-9-14-15(10-12)19-20(18-14)16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,17H2
• InChIKey: YMGWUQOUHMKTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 2-(naphthalen-1-yl)-1,2,3-benzotriazol-5-amine
• Synonyms: 2-(naphthalen-1-yl)-2H-benzo[d][1,2,3]triazol-5-amine

Database IDs

• PubChem SID: 162214865
• PubChem CID: 721129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.221665
• LogD (pH = 7.4): 3.2223907
• Log P: 3.2224
• Molar Refractivity: 90.5244 cm^3
• Polarizability: 32.847218 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true