[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 803120
• Molecular Formular: C9H9BrN4
• Molecular Mass: 253.09856
• Monoisotopic Mass: 252.00105831
• SMILES: C(N)c1nnn(c1)c1ccc(cc1)Br
• Canonical SMILES: NCc1nnn(c1)c1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrN4/c10-7-1-3-9(4-2-7)14-6-8(5-11)12-13-14/h1-4,6H,5,11H2
• InChIKey: IOUQRNUKSBTRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-(4-bromophenyl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: 1-[1-(4-BROMOPHENYL)-1H-1,2,3-TRIAZOL-4-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88983095
• LogD (pH = 7.4): 0.7816614
• Log P: 1.6541815
• Molar Refractivity: 58.3507 cm^3
• Polarizability: 22.65222 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%