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

• ChemBase ID: 263821
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: n1c2n(nc1N)cccn2
• Canonical SMILES: Nc1nn2c(n1)nccc2
• InChI: InChI=1S/C5H5N5/c6-4-8-5-7-2-1-3-10(5)9-4/h1-3H,(H2,6,9)
• InChIKey: IDWOVLRXXSZXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00226396
• PubChem SID: 164319731
• PubChem CID: 3161243

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

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.732

Product Information

• Purity: 95%