3-(4-nitrophenyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 272198
• Molecular Formular: C8H7N5O2
• Molecular Mass: 205.17348
• Monoisotopic Mass: 205.05997449
• SMILES: n1c(n[nH]c1N)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1n[nH]c(n1)N
• InChI: InChI=1S/C8H7N5O2/c9-8-10-7(11-12-8)5-1-3-6(4-2-5)13(14)15/h1-4H,(H3,9,10,11,12)
• InChIKey: VNQHSLZBEBYZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(4-nitrophenyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(4-nitrophenyl)-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD00469420
• PubChem SID: 164328108
• PubChem CID: 3858323

CALCULATED PROPERTIES

• Acid pKa: 11.406229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8465428
• LogD (pH = 7.4): 1.8557463
• Log P: 1.8559071
• Molar Refractivity: 65.829 cm^3
• Polarizability: 19.581285 Å^3
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 1.378

Product Information

• Purity: 95%