1H-1,2,4-triazole-3,5-diamine; sulfuric acid

• ChemBase ID: 291918
• Molecular Formular: C2H7N5O4S
• Molecular Mass: 197.17308
• Monoisotopic Mass: 197.02187473
• SMILES: Nc1n[nH]c(N)n1.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1[nH]nc(n1)N
• InChI: InChI=1S/C2H5N5.H2O4S/c3-1-5-2(4)7-6-1;1-5(2,3)4/h(H5,3,4,5,6,7);(H2,1,2,3,4)
• InChIKey: RYTIYGVHKPCJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,4-triazole-3,5-diamine; sulfuric acid
• IUPAC Traditional name: 1H-1,2,4-triazole-3,5-diamine; sulfuric acid
• Synonyms: 1H-1,2,4-Triazole-3,5-diamine sulfate

Database IDs

• CAS Number: 92278-55-2
• MDL Number: MFCD17168385
• PubChem SID: 180677449
• PubChem CID: 22253214

CALCULATED PROPERTIES

• Acid pKa: 12.730853
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.78668034
• LogD (pH = 7.4): -0.70506084
• Log P: -0.7039057
• Molar Refractivity: 27.7396 cm^3
• Polarizability: 8.632401 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%