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

• ChemBase ID: 293422
• Molecular Formular: C4H6ClN3
• Molecular Mass: 131.56354
• Monoisotopic Mass: 131.02502489
• SMILES: Cn1nc(CCl)nc1
• Canonical SMILES: ClCc1ncn(n1)C
• InChI: InChI=1S/C4H6ClN3/c1-8-3-6-4(2-5)7-8/h3H,2H2,1H3
• InChIKey: XUBUISLMIHBGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(chloromethyl)-1-methyl-1,2,4-triazole
• Synonyms: 3-(Chloromethyl)-1-methyl-1H-1,2,4-triazole; 3-CHLOROMETHYL-1-METHYL-1H-[1,2,4]TRIAZOLE

Database IDs

• CAS Number: 233278-54-1; 135206-76-7
• MDL Number: MFCD09701417
• PubChem SID: 180678953
• PubChem CID: 10374498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73242086
• LogD (pH = 7.4): 0.73247296
• Log P: 0.7324736
• Molar Refractivity: 43.5131 cm^3
• Polarizability: 11.769735 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%