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

• ChemBase ID: 121438
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1(nc2c(n1)ccc(c2)N)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1nc2c(n1)ccc(c2)N
• InChI: InChI=1S/C14H14N4O/c1-2-19-12-6-4-11(5-7-12)18-16-13-8-3-10(15)9-14(13)17-18/h3-9H,2,15H2,1H3
• InChIKey: JCOYWDAMLRGLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215791
• PubChem CID: 721106

CALCULATED PROPERTIES

• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.309509
• LogD (pH = 7.4): 2.3099937
• Log P: 2.31
• Molar Refractivity: 85.286 cm^3
• Polarizability: 29.546005 Å^3