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

• ChemBase ID: 120344
• Molecular Formular: C13H11ClN4O
• Molecular Mass: 274.70564
• Monoisotopic Mass: 274.06213867
• SMILES: n1(nc2c(n1)ccc(c2)N)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1nc2c(n1)ccc(c2)N
• InChI: InChI=1S/C13H11ClN4O/c1-19-13-5-3-9(7-10(13)14)18-16-11-4-2-8(15)6-12(11)17-18/h2-7H,15H2,1H3
• InChIKey: OXCYKAHSAZUSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214697
• PubChem CID: 741095

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.485182
• LogD (pH = 7.4): 2.485496
• Log P: 2.4855
• Molar Refractivity: 85.3422 cm^3
• Polarizability: 29.561592 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true