1-benzyl-3,5-dibromo-1H-1,2,4-triazole

• ChemBase ID: 40064
• Molecular Formular: C9H7Br2N3
• Molecular Mass: 316.97998
• Monoisotopic Mass: 314.90067124
• SMILES: n1c(n(nc1Br)Cc1ccccc1)Br
• Canonical SMILES: Brc1nc(nn1Cc1ccccc1)Br
• InChI: InChI=1S/C9H7Br2N3/c10-8-12-9(11)14(13-8)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: YXSNCHAOAYRKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,5-dibromo-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-3,5-dibromo-1,2,4-triazole
• Synonyms: 1-Benzyl-3,5-dibromo-1H-1,2,4-triazole; 1-Benzyl-3,5-dibromo-1H-1,2,4-triazole 95%

Database IDs

• CAS Number: 106724-85-0
• MDL Number: MFCD01568839
• PubChem SID: 162044827
• PubChem CID: 1475046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5617297
• LogD (pH = 7.4): 3.5617297
• Log P: 3.5617297
• Molar Refractivity: 74.4704 cm^3
• Polarizability: 23.680206 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C; 69 - 70 °C; 69-70°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Flammable
• TSCA Listed: false

Product Information

• Purity: >95%; 95%