5-(pyridin-2-yl)-1H-1,2,4-triazol-3-amine; nitric acid

• ChemBase ID: 124478
• Molecular Formular: C7H8N6O3
• Molecular Mass: 224.17682
• Monoisotopic Mass: 224.06578815
• SMILES: n1c([nH]nc1N)c1ncccc1.[N+](=O)([O-])O
• Canonical SMILES: Nc1n[nH]c(n1)c1ccccn1.[O-][N+](=O)O
• InChI: InChI=1S/C7H7N5.HNO3/c8-7-10-6(11-12-7)5-3-1-2-4-9-5;2-1(3)4/h1-4H,(H3,8,10,11,12);(H,2,3,4)
• InChIKey: TUXYBASHCPBQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218831
• PubChem CID: 51052001

CALCULATED PROPERTIES

• Acid pKa: 11.699106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63369614
• LogD (pH = 7.4): 0.63369685
• Log P: 0.6337184
• Molar Refractivity: 56.1386 cm^3
• Polarizability: 16.769522 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3