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

• ChemBase ID: 120651
• Molecular Formular: C14H13ClN4O
• Molecular Mass: 288.73222
• Monoisotopic Mass: 288.07778874
• SMILES: n1(nc2c(n1)cc(c(c2)N)C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1nc2c(n1)cc(c(c2)N)C
• InChI: InChI=1S/C14H13ClN4O/c1-8-5-12-13(7-11(8)16)18-19(17-12)9-3-4-14(20-2)10(15)6-9/h3-7H,16H2,1-2H3
• InChIKey: BGNDWNNNEAFUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215004
• PubChem CID: 2722200

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9525115
• LogD (pH = 7.4): 2.9526975
• Log P: 2.9527
• Molar Refractivity: 90.3834 cm^3
• Polarizability: 31.324396 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true