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

• ChemBase ID: 57837
• Molecular Formular: C3H4BrN3
• Molecular Mass: 161.98796
• Monoisotopic Mass: 160.95885914
• SMILES: n1c(n[nH]c1C)Br
• Canonical SMILES: Brc1n[nH]c(n1)C
• InChI: InChI=1S/C3H4BrN3/c1-2-5-3(4)7-6-2/h1H3,(H,5,6,7)
• InChIKey: BMTIGKUJWSEHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26557-90-4
• MDL Number: MFCD13188583
• PubChem SID: 162062600
• PubChem CID: 141304

CALCULATED PROPERTIES

• Acid pKa: 8.595632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7722243
• LogD (pH = 7.4): 0.7464212
• Log P: 0.772578
• Molar Refractivity: 31.4577 cm^3
• Polarizability: 11.225528 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false