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

• ChemBase ID: 55064
• Molecular Formular: C6H13N5O3
• Molecular Mass: 203.19912
• Monoisotopic Mass: 203.1018393
• SMILES: n1c(n[nH]c1CC(C)C)N.[N+](=O)(O)[O-]
• Canonical SMILES: CC(Cc1[nH]nc(n1)N)C.[O-][N+](=O)O
• InChI: InChI=1S/C6H12N4.HNO3/c1-4(2)3-5-8-6(7)10-9-5;2-1(3)4/h4H,3H2,1-2H3,(H3,7,8,9,10);(H,2,3,4)
• InChIKey: JMYZCTUTJTXUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76955-95-8
• MDL Number: MFCD16606006
• PubChem SID: 162059827
• PubChem CID: 51051885

CALCULATED PROPERTIES

• Acid pKa: 13.253478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9947756
• LogD (pH = 7.4): 0.99594307
• Log P: 0.99595857
• Molar Refractivity: 41.7831 cm^3
• Polarizability: 14.687289 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HNO3