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

• ChemBase ID: 124271
• Molecular Formular: C5H9N5O3
• Molecular Mass: 187.15666
• Monoisotopic Mass: 187.07053917
• SMILES: n1c([nH]nc1N)C1CC1.[N+](=O)([O-])O
• Canonical SMILES: Nc1nc([nH]n1)C1CC1.[O-][N+](=O)O
• InChI: InChI=1S/C5H8N4.HNO3/c6-5-7-4(8-9-5)3-1-2-3;2-1(3)4/h3H,1-2H2,(H3,6,7,8,9);(H,2,3,4)
• InChIKey: ZEZKKTLTGAPPGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218624
• PubChem CID: 51051971

CALCULATED PROPERTIES

• Acid pKa: 13.155104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3427401
• LogD (pH = 7.4): 0.34361923
• Log P: 0.34363118
• Molar Refractivity: 35.4058 cm^3
• Polarizability: 12.143083 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3