5-(chloromethyl)-1,3-dimethyl-1H-1,2,4-triazole

• ChemBase ID: 309583
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: n1c(n(nc1C)C)CCl
• Canonical SMILES: Cn1nc(nc1CCl)C
• InChI: InChI=1S/C5H8ClN3/c1-4-7-5(3-6)9(2)8-4/h3H2,1-2H3
• InChIKey: PDVSHBCOEGYRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1,3-dimethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole
• Synonyms: 5-(chloromethyl)-1,3-dimethyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 84804-69-3
• MDL Number: MFCD13806380

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.97029805
• LogD (pH = 7.4): 0.9703394
• Log P: 0.9703399
• Molar Refractivity: 47.9538 cm^3
• Polarizability: 13.51296 Å^3
• Polar Surface Area: 30.71 Å^2
• H Acceptors: 2
• H Donor: 0