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

• ChemBase ID: 61403
• Molecular Formular: C3H3Br2N3
• Molecular Mass: 240.88402
• Monoisotopic Mass: 238.86937111
• SMILES: n1c(n(nc1Br)C)Br
• Canonical SMILES: Brc1nc(n(n1)C)Br
• InChI: InChI=1S/C3H3Br2N3/c1-8-3(5)6-2(4)7-8/h1H3
• InChIKey: OAPQSGTTZLYWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3,5-dibromo-1-methyl-1,2,4-triazole
• Synonyms: 3,5-Dibromo-1-methyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD09426402
• PubChem SID: 162027144
• PubChem CID: 17186052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8372564
• LogD (pH = 7.4): 1.8372564
• Log P: 1.8372564
• Molar Refractivity: 49.8578 cm^3
• Polarizability: 14.53801 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false