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

• ChemBase ID: 120533
• Molecular Formular: C14H14N4
• Molecular Mass: 238.28776
• Monoisotopic Mass: 238.12184647
• SMILES: n1(nc2c(n1)ccc(c2)N)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)n1nc2c(n1)ccc(c2)N
• InChI: InChI=1S/C14H14N4/c1-2-10-3-6-12(7-4-10)18-16-13-8-5-11(15)9-14(13)17-18/h3-9H,2,15H2,1H3
• InChIKey: CBEUCAOGCWMURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214886
• PubChem CID: 741102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.083096
• LogD (pH = 7.4): 3.0836923
• Log P: 3.0837
• Molar Refractivity: 83.7164 cm^3
• Polarizability: 28.834251 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true