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

• ChemBase ID: 255482
• Molecular Formular: C2H6N6O3
• Molecular Mass: 162.10744
• Monoisotopic Mass: 162.05013808
• SMILES: [nH]1c(nnc1N)N.[N+](=O)([O-])O
• Canonical SMILES: Nc1nnc([nH]1)N.[O-][N+](=O)O
• InChI: InChI=1S/C2H5N5.HNO3/c3-1-5-2(4)7-6-1;2-1(3)4/h(H5,3,4,5,6,7);(H,2,3,4)
• InChIKey: VHNHSFYLMPDIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-1,2,4-triazole-3,5-diamine; nitric acid
• IUPAC Traditional name: 4H-1,2,4-triazole-3,5-diamine; acid, nitric
• Synonyms: nitric acid compound with 4H-1,2,4-triazole-3,5-diamine (1:1)

Database IDs

• MDL Number: MFCD09971597
• PubChem SID: 164311392
• PubChem CID: 22993127

CALCULATED PROPERTIES

• Acid pKa: 11.651468
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4140515
• LogD (pH = 7.4): -1.3952953
• Log P: -1.3950278
• Molar Refractivity: 27.5764 cm^3
• Polarizability: 8.649818 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.8

Product Information

• Purity: 95%