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

• ChemBase ID: 120334
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1(nc2c(n1)cc(c(c2)N)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1nc2c(n1)cc(c(c2)N)C
• InChI: InChI=1S/C14H14N4O/c1-9-6-13-14(8-12(9)15)17-18(16-13)10-4-3-5-11(7-10)19-2/h3-8H,15H2,1-2H3
• InChIKey: WGZBAHUMRJCPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214687
• PubChem CID: 947209

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.434415
• LogD (pH = 7.4): 2.4346964
• Log P: 2.4347
• Molar Refractivity: 85.5786 cm^3
• Polarizability: 29.468145 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true