5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234742
• Molecular Formular: C14H10N4O2S
• Molecular Mass: 298.3198
• Monoisotopic Mass: 298.05244658
• SMILES: n1(c(nnc1S)c1ccc([N+](=O)[O-])cc1)c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C14H10N4O2S/c19-18(20)12-8-6-10(7-9-12)13-15-16-14(21)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,21)
• InChIKey: VOABNYQQUDETHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-nitrophenyl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD00519072
• PubChem SID: 164290652
• PubChem CID: 677492

CALCULATED PROPERTIES

• Acid pKa: 7.525097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0825052
• LogD (pH = 7.4): 2.8525755
• Log P: 3.0865
• Molar Refractivity: 104.132 cm^3
• Polarizability: 31.726847 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.476

Product Information

• Purity: 95%