1,3,5-triazine-2,4-diamine

• ChemBase ID: 59184
• Molecular Formular: C3H5N5
• Molecular Mass: 111.1053
• Monoisotopic Mass: 111.05449519
• SMILES: c1(ncnc(n1)N)N
• Canonical SMILES: Nc1ncnc(n1)N
• InChI: InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)
• InChIKey: VZXTWGWHSMCWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 1,3,5-triazine-2,4-diamine
• Synonyms: 1,3,5-Triazine-2,4-diamine

Database IDs

• CAS Number: 504-08-5
• MDL Number: MFCD00014598
• PubChem SID: 162063947
• PubChem CID: 10435

CALCULATED PROPERTIES

• Acid pKa: 15.574931
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82059604
• LogD (pH = 7.4): -0.45212454
• Log P: -0.44454786
• Molar Refractivity: 31.8144 cm^3
• Polarizability: 10.011906 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false