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

• ChemBase ID: 806186
• Molecular Formular: C3H4ClN3
• Molecular Mass: 117.53696
• Monoisotopic Mass: 117.00937482
• SMILES: n1nc([nH]c1)CCl
• Canonical SMILES: ClCc1nnc[nH]1
• InChI: InChI=1S/C3H4ClN3/c4-1-3-5-2-6-7-3/h2H,1H2,(H,5,6,7)
• InChIKey: GLAZMGQANOHRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55928-92-2

CALCULATED PROPERTIES

• Acid pKa: 9.600341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44546816
• LogD (pH = 7.4): -0.44772145
• Log P: -0.44526732
• Molar Refractivity: 28.4229 cm^3
• Polarizability: 10.040931 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%