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

• ChemBase ID: 803128
• Molecular Formular: C9H9N5O2
• Molecular Mass: 219.20006
• Monoisotopic Mass: 219.07562455
• SMILES: C(N)c1nnn(c1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NCc1nnn(c1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9N5O2/c10-5-7-6-13(12-11-7)8-1-3-9(4-2-8)14(15)16/h1-4,6H,5,10H2
• InChIKey: KLCGDANSBNQPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7185973
• LogD (pH = 7.4): -0.04710435
• Log P: 0.825413
• Molar Refractivity: 57.0484 cm^3
• Polarizability: 21.782314 Å^3
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%