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

• ChemBase ID: 55065
• Molecular Formular: C5H11N5O3
• Molecular Mass: 189.17254
• Monoisotopic Mass: 189.08618924
• SMILES: n1c(n[nH]c1C(C)C)N.[N+](=O)(O)[O-]
• Canonical SMILES: CC(c1[nH]nc(n1)N)C.[O-][N+](=O)O
• InChI: InChI=1S/C5H10N4.HNO3/c1-3(2)4-7-5(6)9-8-4;2-1(3)4/h3H,1-2H3,(H3,6,7,8,9);(H,2,3,4)
• InChIKey: PQMROQIOJXYFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22882-41-3
• MDL Number: MFCD18796168
• PubChem SID: 162059828
• PubChem CID: 45598586

CALCULATED PROPERTIES

• Acid pKa: 11.391069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10764185
• LogD (pH = 7.4): 0.116085805
• Log P: 0.11623504
• Molar Refractivity: 37.0448 cm^3
• Polarizability: 12.870184 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HNO3