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

• ChemBase ID: 124751
• Molecular Formular: C8H15N5O3
• Molecular Mass: 229.2364
• Monoisotopic Mass: 229.11748937
• SMILES: n1c([nH]nc1N)C1CCCCC1.[N+](=O)([O-])O
• Canonical SMILES: Nc1nc([nH]n1)C1CCCCC1.[O-][N+](=O)O
• InChI: InChI=1S/C8H14N4.HNO3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6;2-1(3)4/h6H,1-5H2,(H3,9,10,11,12);(H,2,3,4)
• InChIKey: SWXZGLGWIRTUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219104
• PubChem CID: 56761314

CALCULATED PROPERTIES

• Acid pKa: 13.155315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6764454
• LogD (pH = 7.4): 1.6773252
• Log P: 1.6773372
• Molar Refractivity: 49.2088 cm^3
• Polarizability: 17.637413 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3