(2E)-3-(3-amino-1H-1,2,4-triazol-5-yl)prop-2-enoic acid; nitric acid

• ChemBase ID: 120806
• Molecular Formular: C5H7N5O5
• Molecular Mass: 217.13958
• Monoisotopic Mass: 217.04471835
• SMILES: n1c(n[nH]c1/C=C/C(=O)O)N.[N+](=O)([O-])O
• Canonical SMILES: Nc1nc([nH]n1)/C=C/C(=O)O.[O-][N+](=O)O
• InChI: InChI=1S/C5H6N4O2.HNO3/c6-5-7-3(8-9-5)1-2-4(10)11;2-1(3)4/h1-2H,(H,10,11)(H3,6,7,8,9);(H,2,3,4)/b2-1+
• InChIKey: IAUMVAFZMCIKOF-TYYBGVCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-amino-1H-1,2,4-triazol-5-yl)prop-2-enoic acid; nitric acid
• IUPAC Traditional name: (2E)-3-(5-amino-2H-1,2,4-triazol-3-yl)prop-2-enoic acid; acid, nitric
• Synonyms: (E)-3-(3-amino-1H-1,2,4-triazol-5-yl)acrylic acid compound with nitric acid (1:1)

Database IDs

• PubChem SID: 162215159
• PubChem CID: 56761459

CALCULATED PROPERTIES

• Acid pKa: 3.4337392
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2902534
• LogD (pH = 7.4): -3.5819664
• Log P: -0.40546224
• Molar Refractivity: 39.9699 cm^3
• Polarizability: 13.414993 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3