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

• ChemBase ID: 123891
• Molecular Formular: C6H11N5O4
• Molecular Mass: 217.18264
• Monoisotopic Mass: 217.08110386
• SMILES: n1c([nH]nc1N)C1OCCC1.[N+](=O)([O-])O
• Canonical SMILES: Nc1n[nH]c(n1)C1CCCO1.[O-][N+](=O)O
• InChI: InChI=1S/C6H10N4O.HNO3/c7-6-8-5(9-10-6)4-2-1-3-11-4;2-1(3)4/h4H,1-3H2,(H3,7,8,9,10);(H,2,3,4)
• InChIKey: DFQUYYQKOZDIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218244
• PubChem CID: 51051921

CALCULATED PROPERTIES

• Acid pKa: 12.082581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0074258633
• LogD (pH = 7.4): 0.0074578593
• Log P: 0.007467177
• Molar Refractivity: 41.7463 cm^3
• Polarizability: 14.784218 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3