2-(4-chlorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-amine

• ChemBase ID: 120342
• Molecular Formular: C13H11ClN4
• Molecular Mass: 258.70624
• Monoisotopic Mass: 258.06722405
• SMILES: n1(nc2c(n1)cc(c(c2)N)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc2c(n1)cc(c(c2)N)C
• InChI: InChI=1S/C13H11ClN4/c1-8-6-12-13(7-11(8)15)17-18(16-12)10-4-2-9(14)3-5-10/h2-7H,15H2,1H3
• InChIKey: QQXUZEMDFOVOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214695
• PubChem CID: 921808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2051675
• LogD (pH = 7.4): 3.2053971
• Log P: 3.2054
• Molar Refractivity: 83.9202 cm^3
• Polarizability: 28.786757 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true