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

• ChemBase ID: 238613
• Molecular Formular: C8H16Cl2N4
• Molecular Mass: 239.14544
• Monoisotopic Mass: 238.07520189
• SMILES: n12c(nnc1CNCC2)C(C)C.Cl.Cl
• Canonical SMILES: CC(c1nnc2n1CCNC2)C.Cl.Cl
• InChI: InChI=1S/C8H14N4.2ClH/c1-6(2)8-11-10-7-5-9-3-4-12(7)8;;/h6,9H,3-5H2,1-2H3;2*1H
• InChIKey: YVMCJVURUWZTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375423
• PubChem SID: 164294523
• PubChem CID: 71756203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3277074
• LogD (pH = 7.4): -0.1436628
• Log P: -0.055422608
• Molar Refractivity: 48.3738 cm^3
• Polarizability: 17.95204 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.651

Product Information

• Purity: 95%