[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

• ChemBase ID: 61007
• Molecular Formular: C4H4N6
• Molecular Mass: 136.11476
• Monoisotopic Mass: 136.04974416
• SMILES: n12c(ncnc1N)ncn2
• Canonical SMILES: Nc1ncnc2n1ncn2
• InChI: InChI=1S/C4H4N6/c5-3-6-1-7-4-8-2-9-10(3)4/h1-2H,(H2,5,6,7,8,9)
• InChIKey: ZHZWMRRPQUILBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• IUPAC Traditional name: [1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• Synonyms: [1,2,4]Triazolo[1,5-a][1,3,5]triazin-7-amine

Database IDs

• CAS Number: 1489-04-9
• MDL Number: MFCD09864576
• PubChem SID: 162026748
• PubChem CID: 258108

CALCULATED PROPERTIES

• Acid pKa: 19.297949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61895996
• LogD (pH = 7.4): -0.618647
• Log P: -0.618643
• Molar Refractivity: 46.9527 cm^3
• Polarizability: 11.892118 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false