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

• ChemBase ID: 55173
• Molecular Formular: C9H17N5O3
• Molecular Mass: 243.26298
• Monoisotopic Mass: 243.13313943
• SMILES: n1c([nH]nc1N)CCC1CCCC1.[N+](=O)(O)[O-]
• Canonical SMILES: Nc1nc([nH]n1)CCC1CCCC1.[O-][N+](=O)O
• InChI: InChI=1S/C9H16N4.HNO3/c10-9-11-8(12-13-9)6-5-7-3-1-2-4-7;2-1(3)4/h7H,1-6H2,(H3,10,11,12,13);(H,2,3,4)
• InChIKey: SCJMYJGORWCOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13857419
• PubChem SID: 162059936
• PubChem CID: 51051918

CALCULATED PROPERTIES

• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.266939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8647016
• LogD (pH = 7.4): 1.8659225
• Log P: 1.8659387
• Molar Refractivity: 53.7839 cm^3
• Polarizability: 19.474262 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HNO3