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

• ChemBase ID: 254304
• Molecular Formular: C5H9ClN4
• Molecular Mass: 160.60476
• Monoisotopic Mass: 160.05157399
• SMILES: n1n2c(cn1)CNCC2.Cl
• Canonical SMILES: N1CCn2c(C1)cnn2.Cl
• InChI: InChI=1S/C5H8N4.ClH/c1-2-9-5(3-6-1)4-7-8-9;/h4,6H,1-3H2;1H
• InChIKey: LYAFWMFNHSJTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 123308-28-1
• MDL Number: MFCD09702269
• PubChem SID: 164310214
• PubChem CID: 43810469

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.525852
• LogD (pH = 7.4): -0.9565356
• Log P: -0.67294496
• Molar Refractivity: 44.4749 cm^3
• Polarizability: 12.518841 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): -1.143

Product Information

• Purity: 95%