2-[4-(propan-2-yl)phenyl]-2H-1,2,3-benzotriazol-5-amine

• ChemBase ID: 124011
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: n1(nc2c(n1)ccc(c2)N)c1ccc(cc1)C(C)C
• Canonical SMILES: Nc1ccc2c(c1)nn(n2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H16N4/c1-10(2)11-3-6-13(7-4-11)19-17-14-8-5-12(16)9-15(14)18-19/h3-10H,16H2,1-2H3
• InChIKey: ASQLLSICFDWTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218364
• PubChem CID: 960810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4135995
• LogD (pH = 7.4): 3.4141924
• Log P: 3.4142
• Molar Refractivity: 88.265 cm^3
• Polarizability: 30.68052 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true