6-chloro-2-phenyl-2H-1,2,3-benzotriazol-5-amine

• ChemBase ID: 124429
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: n1(nc2c(n1)cc(c(c2)N)Cl)c1ccccc1
• Canonical SMILES: Clc1cc2nn(nc2cc1N)c1ccccc1
• InChI: InChI=1S/C12H9ClN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2
• InChIKey: VQJOWEVCMNYOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-phenyl-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 6-chloro-2-phenyl-1,2,3-benzotriazol-5-amine
• Synonyms: 6-chloro-2-phenyl-2H-benzo[d][1,2,3]triazol-5-amine

Database IDs

• PubChem SID: 162218782
• PubChem CID: 736374

CALCULATED PROPERTIES

• Acid pKa: 18.989426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7381713
• LogD (pH = 7.4): 2.7381997
• Log P: 2.7382
• Molar Refractivity: 78.879 cm^3
• Polarizability: 27.044165 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true