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

• ChemBase ID: 250553
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: [nH]1c(nnc1N)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1nnc([nH]1)N
• InChI: InChI=1S/C8H7BrN4/c9-6-3-1-2-5(4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
• InChIKey: KGXKHNJAQOISSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383130-99-2
• MDL Number: MFCD02664268
• PubChem SID: 164306463
• PubChem CID: 3734662

CALCULATED PROPERTIES

• Acid pKa: 10.444699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5412029
• LogD (pH = 7.4): 1.5428004
• Log P: 1.543171
• Molar Refractivity: 66.1271 cm^3
• Polarizability: 20.478655 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.049

Product Information

• Purity: 95%; 98%