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

• ChemBase ID: 249112
• Molecular Formular: C10H10BrN3O
• Molecular Mass: 268.1099
• Monoisotopic Mass: 267.00072396
• SMILES: n1nc([nH]c1CO)Cc1c(Br)cccc1
• Canonical SMILES: OCc1nnc([nH]1)Cc1ccccc1Br
• InChI: InChI=1S/C10H10BrN3O/c11-8-4-2-1-3-7(8)5-9-12-10(6-15)14-13-9/h1-4,15H,5-6H2,(H,12,13,14)
• InChIKey: PPNZAWAFDDXWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(2-bromophenyl)methyl]-4H-1,2,4-triazol-3-yl}methanol
• IUPAC Traditional name: {5-[(2-bromophenyl)methyl]-4H-1,2,4-triazol-3-yl}methanol
• Synonyms: {5-[(2-bromophenyl)methyl]-4H-1,2,4-triazol-3-yl}methanol

Database IDs

• MDL Number: MFCD21960934
• PubChem SID: 164305022
• PubChem CID: 71758663

CALCULATED PROPERTIES

• Acid pKa: 9.5557575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92603624
• LogD (pH = 7.4): 0.92364126
• Log P: 0.926298
• Molar Refractivity: 62.1573 cm^3
• Polarizability: 22.943956 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.766

Product Information

• Purity: 95%