[5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 803186
• Molecular Formular: C9H9BrN4
• Molecular Mass: 253.09856
• Monoisotopic Mass: 252.00105831
• SMILES: C(N)c1nnc([nH]1)c1ccc(cc1)Br
• Canonical SMILES: NCc1nnc([nH]1)c1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrN4/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5,11H2,(H,12,13,14)
• InChIKey: YCPMYQCFQXLMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]methanamine
• Synonyms: 1-[5-(4-BROMOPHENYL)-4H-1,2,4-TRIAZOL-3-YL]METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 9.408931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4748101
• LogD (pH = 7.4): 0.16974431
• Log P: 0.5610368
• Molar Refractivity: 69.7538 cm^3
• Polarizability: 22.658274 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%