[1,2,4]triazolo[1,5-a]pyrimidin-2-amine hydrochloride

• ChemBase ID: 24089
• Molecular Formular: C5H6ClN5
• Molecular Mass: 171.58764
• Monoisotopic Mass: 171.0311729
• SMILES: n1c2n(nc1N)cccn2.Cl
• Canonical SMILES: Nc1nn2c(n1)nccc2.Cl
• InChI: InChI=1S/C5H5N5.ClH/c6-4-8-5-7-2-1-3-10(5)9-4;/h1-3H,(H2,6,9);1H
• InChIKey: ALVPUBAVWSUZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[1,5-a]pyrimidin-2-amine hydrochloride
• IUPAC Traditional name: [1,2,4]triazolo[1,5-a]pyrimidin-2-amine hydrochloride
• Synonyms: [1,2,4]Triazolo[1,5-a]pyrimidin-2-ylamine hydrochloride

Database IDs

• MDL Number: MFCD09997636
• PubChem SID: 160987396
• PubChem CID: 46735968

CALCULATED PROPERTIES

• Acid pKa: 14.853865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.062384646
• LogD (pH = 7.4): 0.06241229
• Log P: 0.06241266
• Molar Refractivity: 48.2513 cm^3
• Polarizability: 12.703921 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false