5-bromo-3-(methoxymethyl)-1H-1,2,4-triazole

• ChemBase ID: 309070
• Molecular Formular: C4H6BrN3O
• Molecular Mass: 192.01394
• Monoisotopic Mass: 190.96942383
• SMILES: n1c([nH]nc1COC)Br
• Canonical SMILES: COCc1n[nH]c(n1)Br
• InChI: InChI=1S/C4H6BrN3O/c1-9-2-3-6-4(5)8-7-3/h2H2,1H3,(H,6,7,8)
• InChIKey: KMKCULBLUKSXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(methoxymethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-(methoxymethyl)-2H-1,2,4-triazole
• Synonyms: 5-bromo-3-(methoxymethyl)-1H-1,2,4-triazole

Database IDs

• CAS Number: 1210892-10-6
• MDL Number: MFCD13188628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0418522
• LogD (pH = 7.4): 0.29452327
• Log P: 1.072624
• Molar Refractivity: 37.6221 cm^3
• Polarizability: 13.85178 Å^3
• Polar Surface Area: 50.8 Å^2