3-bromo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride

• ChemBase ID: 64593
• Molecular Formular: C5H8BrClN4
• Molecular Mass: 239.50082
• Monoisotopic Mass: 237.96208596
• SMILES: n12c(nnc1CNCC2)Br.Cl
• Canonical SMILES: Brc1nnc2n1CCNC2.Cl
• InChI: InChI=1S/C5H7BrN4.ClH/c6-5-9-8-4-3-7-1-2-10(4)5;/h7H,1-3H2;1H
• InChIKey: FUJPMJNDLCTNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
• IUPAC Traditional name: 3-bromo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
• Synonyms: 3-Bromo-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine hydrochloride

Database IDs

• CAS Number: 903130-08-5; 1172057-73-6
• MDL Number: MFCD09259954
• PubChem SID: 162030332
• PubChem CID: 44118261

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5282009
• LogD (pH = 7.4): -0.42801628
• Log P: -0.35794234
• Molar Refractivity: 42.3565 cm^3
• Polarizability: 15.613374 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%