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

• ChemBase ID: 14379
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: c1(c2ccc(cc2)[N+](=O)[O-])n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N4O2S/c1-2-13-9(11-12-10(13)17)7-3-5-8(6-4-7)14(15)16/h3-6H,2H2,1H3,(H,12,17)
• InChIKey: JNZXGFSUVHHLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-(4-nitrophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-(4-nitrophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-(4-nitro-phenyl)-4H-[1,2,4]triazole-3-thiol; 4-ethyl-5-(4-nitrophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 29527-36-4
• MDL Number: MFCD01164034
• PubChem SID: 160977686
• PubChem CID: 726836

CALCULATED PROPERTIES

• Acid pKa: 7.3788304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2114775
• LogD (pH = 7.4): 1.9220371
• Log P: 2.2170198
• Molar Refractivity: 78.7837 cm^3
• Polarizability: 25.088331 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.269

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%