3-phenyl-4-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)butanoic acid

• ChemBase ID: 76784
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: O=C(CC(c1ccccc1)Cn1c(nnn1)S)O
• Canonical SMILES: OC(=O)CC(c1ccccc1)Cn1nnnc1S
• InChI: InChI=1S/C11H12N4O2S/c16-10(17)6-9(8-4-2-1-3-5-8)7-15-11(18)12-13-14-15/h1-5,9H,6-7H2,(H,16,17)(H,12,14,18)
• InChIKey: XYIQNAQIJIAQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)butanoic acid
• IUPAC Traditional name: 3-phenyl-4-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)butanoic acid
• Synonyms: 4-(5-Mercapto-1H-tetrazol-1-yl)-3-phenylbutanoic acid; 3-Phenyl-4-(5-sulphanyl-1H-1,2,3,4-tetrazol-1-yl)butanoic acid; 1-(3-Carboxy-2-phenylpropyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD03819978
• PubChem SID: 162041687
• PubChem CID: 2952567

CALCULATED PROPERTIES

• Acid pKa: 3.855252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.019588158
• LogD (pH = 7.4): -1.8111508
• Log P: 1.6326029
• Molar Refractivity: 81.1233 cm^3
• Polarizability: 25.990076 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant