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

• ChemBase ID: 120508
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: n1(nc2c(n1)cc(c(c2)N)C)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)n1nc2c(n1)cc(c(c2)N)C)C
• InChI: InChI=1S/C16H18N4/c1-10(2)12-4-6-13(7-5-12)20-18-15-8-11(3)14(17)9-16(15)19-20/h4-10H,17H2,1-3H3
• InChIKey: MXUDIJQELFVTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[4-(propan-2-yl)phenyl]-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 2-(4-isopropylphenyl)-6-methyl-1,2,3-benzotriazol-5-amine
• Synonyms: 2-(4-isopropylphenyl)-6-methyl-2H-benzo[d][1,2,3]triazol-5-amine

Database IDs

• PubChem SID: 162214861
• PubChem CID: 783917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8810542
• LogD (pH = 7.4): 3.8813956
• Log P: 3.8814
• Molar Refractivity: 93.3062 cm^3
• Polarizability: 32.44407 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true