1-(azetidin-3-yl)-1H-1,2,4-triazole dihydrochloride

• ChemBase ID: 269089
• Molecular Formular: C5H10Cl2N4
• Molecular Mass: 197.0657
• Monoisotopic Mass: 196.0282517
• SMILES: n1(ncnc1)C1CNC1.Cl.Cl
• Canonical SMILES: N1CC(C1)n1ncnc1.Cl.Cl
• InChI: InChI=1S/C5H8N4.2ClH/c1-5(2-6-1)9-4-7-3-8-9;;/h3-6H,1-2H2;2*1H
• InChIKey: KUZMSAKUXKGEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidin-3-yl)-1H-1,2,4-triazole dihydrochloride
• IUPAC Traditional name: 1-(azetidin-3-yl)-1,2,4-triazole dihydrochloride
• Synonyms: 1-(azetidin-3-yl)-1H-1,2,4-triazole dihydrochloride

Database IDs

• MDL Number: MFCD16817487
• PubChem SID: 164324999
• PubChem CID: 50988280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8134503
• LogD (pH = 7.4): -2.3639307
• Log P: -0.76157504
• Molar Refractivity: 44.5611 cm^3
• Polarizability: 12.517012 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.211

Product Information

• Purity: 95%