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

• ChemBase ID: 53201
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: C1CNCc2n1cnn2
• Canonical SMILES: N1CCn2c(C1)nnc2
• InChI: InChI=1S/C5H8N4/c1-2-9-4-7-8-5(9)3-6-1/h4,6H,1-3H2
• InChIKey: UMEIYBJBGZKZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 345311-09-3
• MDL Number: MFCD04115284
• PubChem SID: 162057964
• PubChem CID: 17998718

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.848

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%