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

• ChemBase ID: 293271
• Molecular Formular: C5H7BrN4
• Molecular Mass: 203.03988
• Monoisotopic Mass: 201.98540824
• SMILES: Brc1nnc2CNCCn12
• Canonical SMILES: Brc1nnc2n1CCNC2
• InChI: InChI=1S/C5H7BrN4/c6-5-9-8-4-3-7-1-2-10(4)5/h7H,1-3H2
• InChIKey: CDQFNNODMQLMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 903130-08-5
• MDL Number: MFCD09743526
• PubChem SID: 180678802
• PubChem CID: 17998722

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

Product Information

• Purity: 95+%