2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 269873
• Molecular Formular: C13H11N5OS
• Molecular Mass: 285.32434
• Monoisotopic Mass: 285.068431
• SMILES: n1(c(nnn1)SCC(=O)c1[nH]ccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)CSc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H11N5OS/c19-12(11-7-4-8-14-11)9-20-13-15-16-17-18(13)10-5-2-1-3-6-10/h1-8,14H,9H2
• InChIKey: XJQVUJGXABFCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
• Synonyms: 2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD06388969
• PubChem SID: 164325783
• PubChem CID: 4537497

CALCULATED PROPERTIES

• Acid pKa: 13.877865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.243911
• LogD (pH = 7.4): 2.2439108
• Log P: 2.243911
• Molar Refractivity: 79.9107 cm^3
• Polarizability: 29.78113 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%