1-benzyl-5-(chloromethyl)-1H-1,2,4-triazole

• ChemBase ID: 811166
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(ncnc1CCl)Cc1ccccc1
• Canonical SMILES: ClCc1ncnn1Cc1ccccc1
• InChI: InChI=1S/C10H10ClN3/c11-6-10-12-8-13-14(10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: ZAZSKBHHOQOLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(chloromethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-5-(chloromethyl)-1,2,4-triazole
• Synonyms: 1-BENZYL-5-CHLOROMETHYL-1H-[1,2,4]TRIAZOLE

Database IDs

• CAS Number: 885280-92-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0994267
• LogD (pH = 7.4): 2.0994673
• Log P: 2.099468
• Molar Refractivity: 67.942 cm^3
• Polarizability: 21.274202 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%