1-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 67281
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(ncnc1)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7H,5H2
• InChIKey: NVRYCUYVBBCXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(4-nitrophenyl)methyl]-1,2,4-triazole
• Synonyms: 1-[(4-Nitrophenyl)methyl]-1H-1,2,4-triazole; 1-(4-nitrophenyl)methyl-1,2,4-triazole

Database IDs

• CAS Number: 119192-09-5
• MDL Number: MFCD03840588
• PubChem SID: 162033017
• PubChem CID: 6482000

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.378821
• LogD (pH = 7.4): 1.3790407
• Log P: 1.3790436
• Molar Refractivity: 65.0686 cm^3
• Polarizability: 19.528027 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%