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

• ChemBase ID: 125026
• Molecular Formular: C8H9N5O3
• Molecular Mass: 223.18876
• Monoisotopic Mass: 223.07053917
• SMILES: n1c([nH]nc1N)c1ccccc1.[N+](=O)([O-])O
• Canonical SMILES: Nc1n[nH]c(n1)c1ccccc1.[O-][N+](=O)O
• InChI: InChI=1S/C8H8N4.HNO3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H3,9,10,11,12);(H,2,3,4)
• InChIKey: MFSMBDFHTXHAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219379
• PubChem CID: 56723862

CALCULATED PROPERTIES

• Acid pKa: 12.439676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4653689
• LogD (pH = 7.4): 1.4655344
• Log P: 1.4655405
• Molar Refractivity: 58.6675 cm^3
• Polarizability: 17.651321 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3