4-(chloromethyl)-1-methyl-1H-1,2,3-triazole

• ChemBase ID: 814182
• Molecular Formular: C4H6ClN3
• Molecular Mass: 131.56354
• Monoisotopic Mass: 131.02502489
• SMILES: n1(nnc(c1)CCl)C
• Canonical SMILES: Cn1cc(nn1)CCl
• InChI: InChI=1S/C4H6ClN3/c1-8-3-4(2-5)6-7-8/h3H,2H2,1H3
• InChIKey: FGFTZECAFCQDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-methyl-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(chloromethyl)-1-methyl-1,2,3-triazole
• Synonyms: 4-(chloromethyl)-1-methyl-1H-1,2,3-triazole

Database IDs

• CAS Number: 269726-46-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68894225
• LogD (pH = 7.4): 0.688944
• Log P: 0.688944
• Molar Refractivity: 42.6631 cm^3
• Polarizability: 11.772899 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%