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

• ChemBase ID: 61399
• Molecular Formular: C4H6BrN3O
• Molecular Mass: 192.01394
• Monoisotopic Mass: 190.96942383
• SMILES: n1c(n(nc1Br)C)OC
• Canonical SMILES: Cn1nc(nc1OC)Br
• InChI: InChI=1S/C4H6BrN3O/c1-8-4(9-2)6-3(5)7-8/h1-2H3
• InChIKey: TXZONKWHJWNMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103657
• PubChem SID: 162027140
• PubChem CID: 56604410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2997681
• LogD (pH = 7.4): 1.2997681
• Log P: 1.2997681
• Molar Refractivity: 48.1695 cm^3
• Polarizability: 13.788999 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false