5-[(4-bromophenyl)methyl]-4H-1,2,4-triazol-3-amine

• ChemBase ID: 799407
• Molecular Formular: C9H9BrN4
• Molecular Mass: 253.09856
• Monoisotopic Mass: 252.00105831
• SMILES: n1nc([nH]c1Cc1ccc(cc1)Br)N
• Canonical SMILES: Brc1ccc(cc1)Cc1nnc([nH]1)N
• InChI: InChI=1S/C9H9BrN4/c10-7-3-1-6(2-4-7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H3,11,12,13,14)
• InChIKey: CTSHSORRMJZRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromophenyl)methyl]-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-[(4-bromophenyl)methyl]-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(4-bromobenzyl)-4H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 502685-91-8

CALCULATED PROPERTIES

• Acid pKa: 11.15498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4697442
• LogD (pH = 7.4): 1.4756602
• Log P: 1.4758054
• Molar Refractivity: 60.1881 cm^3
• Polarizability: 21.605637 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%