2-{[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 235076
• Molecular Formular: C16H12N4O4S
• Molecular Mass: 356.35588
• Monoisotopic Mass: 356.05792588
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H12N4O4S/c21-14(22)10-25-16-18-17-15(19(16)12-4-2-1-3-5-12)11-6-8-13(9-7-11)20(23)24/h1-9H,10H2,(H,21,22)
• InChIKey: PJISSMDVXZIZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD02255701
• PubChem SID: 164290986
• PubChem CID: 2125317

CALCULATED PROPERTIES

• Acid pKa: 3.7415202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1123146
• LogD (pH = 7.4): -0.4947198
• Log P: 2.8748
• Molar Refractivity: 115.1133 cm^3
• Polarizability: 35.954853 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.516

Product Information

• Purity: 95%