5-(5-bromo-1,3-thiazol-2-yl)-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 798670
• Molecular Formular: C6H5BrN4S
• Molecular Mass: 245.0997
• Monoisotopic Mass: 243.94182918
• SMILES: n1(ncnc1c1sc(cn1)Br)C
• Canonical SMILES: Cn1ncnc1c1ncc(s1)Br
• InChI: InChI=1S/C6H5BrN4S/c1-11-5(9-3-10-11)6-8-2-4(7)12-6/h2-3H,1H3
• InChIKey: WATOFHSMGRCXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromo-1,3-thiazol-2-yl)-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(5-bromo-1,3-thiazol-2-yl)-1-methyl-1,2,4-triazole
• Synonyms: 5-(5-bromothiazol-2-yl)-1-methyl-1h-(1,2,4)triazole

Database IDs

• CAS Number: 1014983-33-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.710439
• LogD (pH = 7.4): 1.7104427
• Log P: 1.7104428
• Molar Refractivity: 81.1936 cm^3
• Polarizability: 18.553362 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%