5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazol-3-amine; nitric acid

• ChemBase ID: 124054
• Molecular Formular: C12H17N5O5
• Molecular Mass: 311.29388
• Monoisotopic Mass: 311.12296867
• SMILES: n1c(n[nH]c1CCc1cc(c(cc1)OC)OC)N.[N+](=O)([O-])O
• Canonical SMILES: [O-][N+](=O)O.COc1cc(CCc2[nH]nc(n2)N)ccc1OC
• InChI: InChI=1S/C12H16N4O2.HNO3/c1-17-9-5-3-8(7-10(9)18-2)4-6-11-14-12(13)16-15-11;2-1(3)4/h3,5,7H,4,6H2,1-2H3,(H3,13,14,15,16);(H,2,3,4)
• InChIKey: UICCZSPKQBGEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazol-3-amine; nitric acid
• IUPAC Traditional name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazol-3-amine; acid, nitric
• Synonyms: 5-(3,4-dimethoxyphenethyl)-1H-1,2,4-triazol-3-amine nitrate

Database IDs

• PubChem SID: 162218407
• PubChem CID: 51051938

CALCULATED PROPERTIES

• Acid pKa: 13.270869
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5261232
• LogD (pH = 7.4): 1.5273843
• Log P: 1.527401
• Molar Refractivity: 70.2559 cm^3
• Polarizability: 25.568804 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3