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

• ChemBase ID: 309954
• Molecular Formular: C4H6ClN3
• Molecular Mass: 131.56354
• Monoisotopic Mass: 131.02502489
• SMILES: n1(c(nnc1)CCl)C
• Canonical SMILES: Cn1cnnc1CCl
• InChI: InChI=1S/C4H6ClN3/c1-8-3-6-7-4(8)2-5/h3H,2H2,1H3
• InChIKey: IRRRLIVSANOZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 740056-61-5
• MDL Number: MFCD13190103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.22171654
• LogD (pH = 7.4): -0.22159284
• Log P: -0.22159126
• Molar Refractivity: 33.3196 cm^3
• Polarizability: 11.777741 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%