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

• ChemBase ID: 310182
• Molecular Formular: C4H6BrN3O
• Molecular Mass: 192.01394
• Monoisotopic Mass: 190.96942383
• SMILES: n1c(nn(c1)COC)Br
• Canonical SMILES: COCn1cnc(n1)Br
• InChI: InChI=1S/C4H6BrN3O/c1-9-3-8-2-6-4(5)7-8/h2H,3H2,1H3
• InChIKey: RPYUUYSGDWKQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8363137
• LogD (pH = 7.4): 0.8363148
• Log P: 0.8363148
• Molar Refractivity: 48.086 cm^3
• Polarizability: 13.863559 Å^3
• Polar Surface Area: 39.94 Å^2