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

• ChemBase ID: 120659
• Molecular Formular: C17H14N4
• Molecular Mass: 274.31986
• Monoisotopic Mass: 274.12184647
• SMILES: n1(nc2c(n1)cc(c(c2)N)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1cc2nn(nc2cc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
• InChIKey: OYIAMBODMBMDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215012
• PubChem CID: 938026

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6891844
• LogD (pH = 7.4): 3.6895947
• Log P: 3.6896
• Molar Refractivity: 95.5656 cm^3
• Polarizability: 34.607754 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true