3-(2-phenylethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine dihydrochloride

• ChemBase ID: 279432
• Molecular Formular: C13H18Cl2N4
• Molecular Mass: 301.21482
• Monoisotopic Mass: 300.09085196
• SMILES: n12c(nnc1CCc1ccccc1)CNCC2.Cl.Cl
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCNC2.Cl.Cl
• InChI: InChI=1S/C13H16N4.2ClH/c1-2-4-11(5-3-1)6-7-12-15-16-13-10-14-8-9-17(12)13;;/h1-5,14H,6-10H2;2*1H
• InChIKey: JUNGOVQKHMHIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine dihydrochloride
• IUPAC Traditional name: 3-(2-phenylethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine dihydrochloride
• Synonyms: 3-(2-phenylethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine dihydrochloride

Database IDs

• MDL Number: MFCD20441544
• PubChem SID: 164335342
• PubChem CID: 54595287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2964194
• LogD (pH = 7.4): 0.89091974
• Log P: 0.9799638
• Molar Refractivity: 68.4953 cm^3
• Polarizability: 25.624918 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 0.368

Product Information

• Purity: 95%