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

• ChemBase ID: 120650
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: n1(nc2c(n1)ccc(c2)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc2c(n1)ccc(c2)N
• InChI: InChI=1S/C12H9ClN4/c13-8-1-4-10(5-2-8)17-15-11-6-3-9(14)7-12(11)16-17/h1-7H,14H2
• InChIKey: GEQWBCPSXJTWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215003
• PubChem CID: 721114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7378051
• LogD (pH = 7.4): 2.738195
• Log P: 2.7382
• Molar Refractivity: 78.879 cm^3
• Polarizability: 27.022924 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true