[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methanamine dihydrochloride

• ChemBase ID: 270471
• Molecular Formular: C8H11Cl2N5
• Molecular Mass: 248.11244
• Monoisotopic Mass: 247.03915074
• SMILES: n1c(n[nH]c1CN)c1cnccc1.Cl.Cl
• Canonical SMILES: NCc1[nH]nc(n1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C8H9N5.2ClH/c9-4-7-11-8(13-12-7)6-2-1-3-10-5-6;;/h1-3,5H,4,9H2,(H,11,12,13);2*1H
• InChIKey: GNEAQNCWZGEBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methanamine dihydrochloride
• IUPAC Traditional name: [5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]methanamine dihydrochloride
• Synonyms: [3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD17480399
• PubChem SID: 164326381
• PubChem CID: 50988413

CALCULATED PROPERTIES

• Acid pKa: 8.872761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.342444
• LogD (pH = 7.4): -0.6248792
• Log P: -0.2841708
• Molar Refractivity: 59.9741 cm^3
• Polarizability: 18.998606 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 307 - 309°C
• Hydrophobicity(logP): -0.599

Product Information

• Purity: 95%