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

• ChemBase ID: 64588
• Molecular Formular: C5H9ClN4
• Molecular Mass: 160.60476
• Monoisotopic Mass: 160.05157399
• SMILES: n12c(nnc1)CNCC2.Cl
• Canonical SMILES: N1CCn2c(C1)nnc2.Cl
• InChI: InChI=1S/C5H8N4.ClH/c1-2-9-4-7-8-5(9)3-6-1;/h4,6H,1-3H2;1H
• InChIKey: NKEHUOIDQUKFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 837430-14-5
• MDL Number: MFCD08448159
• PubChem SID: 162030327
• PubChem CID: 17998717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.664972
• LogD (pH = 7.4): -1.5046616
• Log P: -1.4220095
• Molar Refractivity: 34.7317 cm^3
• Polarizability: 12.5235615 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+%