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

• ChemBase ID: 310179
• Molecular Formular: C4H6BrN3O
• Molecular Mass: 192.01394
• Monoisotopic Mass: 190.96942383
• SMILES: n1(c(ncn1)Br)COC
• Canonical SMILES: COCn1ncnc1Br
• InChI: InChI=1S/C4H6BrN3O/c1-9-3-8-4(5)6-2-7-8/h2H,3H2,1H3
• InChIKey: HBFPIJXFRBWXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8417779
• LogD (pH = 7.4): 0.84177876
• Log P: 0.84177876
• Molar Refractivity: 47.6133 cm^3
• Polarizability: 13.853247 Å^3
• Polar Surface Area: 39.94 Å^2