[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

• ChemBase ID: 51382
• Molecular Formular: C5H6N6
• Molecular Mass: 150.14134
• Monoisotopic Mass: 150.06539422
• SMILES: n12c(nc(n1)N)nccc2N
• Canonical SMILES: Nc1nc2n(n1)c(N)ccn2
• InChI: InChI=1S/C5H6N6/c6-3-1-2-8-5-9-4(7)10-11(3)5/h1-2H,6H2,(H2,7,10)
• InChIKey: OHGSMAZJGDEVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
• IUPAC Traditional name: [1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
• Synonyms: [1,2,4]Triazolo[1,5-a]pyrimidine-2,7-diamine

Database IDs

• MDL Number: MFCD16140373
• PubChem SID: 162056145
• PubChem CID: 50853249

CALCULATED PROPERTIES

• Acid pKa: 14.822963
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6772552
• LogD (pH = 7.4): -0.6772227
• Log P: -0.6772223
• Molar Refractivity: 52.205 cm^3
• Polarizability: 13.867319 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 335 - 337 °C; 335-337°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%