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

• ChemBase ID: 309080
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: n1(c(nnc1C)CCl)C
• Canonical SMILES: Cn1c(CCl)nnc1C
• InChI: InChI=1S/C5H8ClN3/c1-4-7-8-5(3-6)9(4)2/h3H2,1-2H3
• InChIKey: LSWIXGUFXFSQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18447649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09905945
• LogD (pH = 7.4): -0.09853324
• Log P: -0.09852653
• Molar Refractivity: 37.7603 cm^3
• Polarizability: 13.522933 Å^3
• Polar Surface Area: 30.71 Å^2