4H-1,2,4-triazole-3,4,5-triamine

• ChemBase ID: 41108
• Molecular Formular: C2H6N6
• Molecular Mass: 114.10924
• Monoisotopic Mass: 114.06539422
• SMILES: n1(c(nnc1N)N)N
• Canonical SMILES: Nc1nnc(n1N)N
• InChI: InChI=1S/C2H6N6/c3-1-6-7-2(4)8(1)5/h5H2,(H2,3,6)(H2,4,7)
• InChIKey: JJGGIYYGVKGMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-1,2,4-triazole-3,4,5-triamine
• IUPAC Traditional name: 1,2,4-triazole-3,4,5-triamine
• Synonyms: 4H-1,2,4-Triazole-3,4,5-triamine

Database IDs

• CAS Number: 473-96-1
• MDL Number: MFCD00628183
• PubChem SID: 162045871
• PubChem CID: 96540

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3630168
• LogD (pH = 7.4): -2.360657
• Log P: -2.3606267
• Molar Refractivity: 33.4712 cm^3
• Polarizability: 9.816586 Å^3
• Polar Surface Area: 108.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271 °C; 269-271°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%