5-ethyl-1H-1,2,4-triazol-3-amine; nitric acid

• ChemBase ID: 123592
• Molecular Formular: C4H9N5O3
• Molecular Mass: 175.14596
• Monoisotopic Mass: 175.07053917
• SMILES: n1c(n[nH]c1CC)N.[N+](=O)([O-])O
• Canonical SMILES: [O-][N+](=O)O.CCc1nc(n[nH]1)N
• InChI: InChI=1S/C4H8N4.HNO3/c1-2-3-6-4(5)8-7-3;2-1(3)4/h2H2,1H3,(H3,5,6,7,8);(H,2,3,4)
• InChIKey: DNOGDUOHCBAIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1H-1,2,4-triazol-3-amine; nitric acid
• IUPAC Traditional name: 5-ethyl-1H-1,2,4-triazol-3-amine; acid, nitric
• Synonyms: 5-ethyl-1H-1,2,4-triazol-3-amine nitrate

Database IDs

• PubChem SID: 162217945
• PubChem CID: 51051891

CALCULATED PROPERTIES

• Acid pKa: 13.285628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26305193
• LogD (pH = 7.4): 0.26435363
• Log P: 0.2643708
• Molar Refractivity: 32.6335 cm^3
• Polarizability: 11.027176 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3