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

• ChemBase ID: 121030
• Molecular Formular: C8H9N5O4
• Molecular Mass: 239.18816
• Monoisotopic Mass: 239.06545379
• SMILES: n1c([nH]nc1N)c1cc(O)ccc1.[N+](=O)([O-])O
• Canonical SMILES: Oc1cccc(c1)c1[nH]nc(n1)N.[O-][N+](=O)O
• InChI: InChI=1S/C8H8N4O.HNO3/c9-8-10-7(11-12-8)5-2-1-3-6(13)4-5;2-1(3)4/h1-4,13H,(H3,9,10,11,12);(H,2,3,4)
• InChIKey: CIPGSXLMNMBESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215383
• PubChem CID: 71308033

CALCULATED PROPERTIES

• Acid pKa: 9.477304
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1617764
• LogD (pH = 7.4): 1.1583765
• Log P: 1.1619751
• Molar Refractivity: 60.6484 cm^3
• Polarizability: 18.26283 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3