N-[3-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 73867
• Molecular Formular: C9H9N5OS
• Molecular Mass: 235.26566
• Monoisotopic Mass: 235.05278093
• SMILES: n1nnc(n1c1cccc(c1)NC(=O)C)S
• Canonical SMILES: CC(=O)Nc1cccc(c1)n1nnnc1S
• InChI: InChI=1S/C9H9N5OS/c1-6(15)10-7-3-2-4-8(5-7)14-9(16)11-12-13-14/h2-5H,1H3,(H,10,15)(H,11,13,16)
• InChIKey: SCWKACOBHZIKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• Synonyms: 1-(3-Acetaminophenyl)-5-mercapto-1H-tetrazole; 1-(3-Acetamidophenyl)-1H-tetrazole-5-thiol; N-[3-(5-mercapto-1H-tetrazol-1-yl)phenyl]acetamide

Database IDs

• CAS Number: 14070-48-5
• MDL Number: MFCD00603728
• PubChem SID: 162038786
• PubChem CID: 712430

CALCULATED PROPERTIES

• Acid pKa: 7.409642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0207233
• LogD (pH = 7.4): 0.7452356
• Log P: 1.0258377
• Molar Refractivity: 65.339 cm^3
• Polarizability: 23.633 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.932

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 95%