4-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}benzoic acid

• ChemBase ID: 233917
• Molecular Formular: C11H11N5O3S
• Molecular Mass: 293.30174
• Monoisotopic Mass: 293.05826024
• SMILES: c1(n(nnn1)C)SCC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CSc1nnnn1C
• InChI: InChI=1S/C11H11N5O3S/c1-16-11(13-14-15-16)20-6-9(17)12-8-4-2-7(3-5-8)10(18)19/h2-5H,6H2,1H3,(H,12,17)(H,18,19)
• InChIKey: GBPLXVIGBHFYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}benzoic acid
• IUPAC Traditional name: 4-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}benzoic acid
• Synonyms: 4-({[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD03640799
• PubChem SID: 164289827
• PubChem CID: 973681

CALCULATED PROPERTIES

• Acid pKa: 4.1588497
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.43399262
• LogD (pH = 7.4): -2.1373167
• Log P: 0.9237131
• Molar Refractivity: 87.5325 cm^3
• Polarizability: 27.178387 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%