[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 803190
• Molecular Formular: C9H9N5O2
• Molecular Mass: 219.20006
• Monoisotopic Mass: 219.07562455
• SMILES: C(N)c1nnc([nH]1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NCc1nnc([nH]1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9N5O2/c10-5-8-11-9(13-12-8)6-1-3-7(4-2-6)14(15)16/h1-4H,5,10H2,(H,11,12,13)
• InChIKey: DAOLIHAXZKONHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methanamine
• Synonyms: 1-[5-(4-NITROPHENYL)-4H-1,2,4-TRIAZOL-3-YL]METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 9.305227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2973692
• LogD (pH = 7.4): -0.67576283
• Log P: -0.38951734
• Molar Refractivity: 68.4515 cm^3
• Polarizability: 21.789318 Å^3
• Polar Surface Area: 110.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%