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

• ChemBase ID: 11033
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: n1(nc2c(n1)ccc(c2)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc2c(n1)ccc(c2)N
• InChI: InChI=1S/C13H12N4/c1-9-2-5-11(6-3-9)17-15-12-7-4-10(14)8-13(12)16-17/h2-8H,14H2,1H3
• InChIKey: NGXPIIYFSDAXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 2-(4-methylphenyl)-1,2,3-benzotriazol-5-amine
• Synonyms: 5-Amino-2-(p-tolyl)-2H-benzotriazole

Database IDs

• MDL Number: MFCD00477196
• PubChem SID: 160974340
• PubChem CID: 721095

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.6867926
• LogD (pH = 7.4): 2.6873922
• Log P: 2.6874
• Molar Refractivity: 79.1154 cm^3
• Polarizability: 26.987993 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false