1-{1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 44069
• Molecular Formular: C12H14BrN3O
• Molecular Mass: 296.16306
• Monoisotopic Mass: 295.03202408
• SMILES: c1(nnn(c1C)Cc1ccc(Br)cc1)C(O)C
• Canonical SMILES: CC(c1nnn(c1C)Cc1ccc(cc1)Br)O
• InChI: InChI=1S/C12H14BrN3O/c1-8-12(9(2)17)14-15-16(8)7-10-3-5-11(13)6-4-10/h3-6,9,17H,7H2,1-2H3
• InChIKey: PTJSJEOLQXHRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 1-{1-[(4-bromophenyl)methyl]-5-methyl-1,2,3-triazol-4-yl}ethanol
• Synonyms: 1-[1-(4-Bromobenzyl)-5-methyl-1H-1,2,3-triazol-4-yl]-1-ethanol; 1-(4-Bromobenzyl)-4-(1-hydroxyethyl)-5-methyl-1H-1,2,3-triazole; 1-[1-(4-Bromobenzyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD09865012
• PubChem SID: 162048832
• PubChem CID: 43811192

CALCULATED PROPERTIES

• Acid pKa: 13.842608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5959013
• LogD (pH = 7.4): 2.5959034
• Log P: 2.5959034
• Molar Refractivity: 81.4911 cm^3
• Polarizability: 26.493156 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 °C; 144°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%