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

• ChemBase ID: 123998
• Molecular Formular: C6H11N5O3
• Molecular Mass: 201.18324
• Monoisotopic Mass: 201.08618924
• SMILES: n1c([nH]nc1N)C1CCC1.[N+](=O)([O-])O
• Canonical SMILES: Nc1nc([nH]n1)C1CCC1.[O-][N+](=O)O
• InChI: InChI=1S/C6H10N4.HNO3/c7-6-8-5(9-10-6)4-2-1-3-4;2-1(3)4/h4H,1-3H2,(H3,7,8,9,10);(H,2,3,4)
• InChIKey: LJNGURCMTRIKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218351
• PubChem CID: 51051932

CALCULATED PROPERTIES

• Acid pKa: 13.155313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.78730804
• LogD (pH = 7.4): 0.78818786
• Log P: 0.78819984
• Molar Refractivity: 40.0068 cm^3
• Polarizability: 13.971154 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3