3-(1H-1,2,3,4-tetrazol-1-yl)thiophene-2-carboxylic acid

• ChemBase ID: 256634
• Molecular Formular: C6H4N4O2S
• Molecular Mass: 196.18656
• Monoisotopic Mass: 196.00549639
• SMILES: c1(c(n2nnnc2)ccs1)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1n1cnnn1
• InChI: InChI=1S/C6H4N4O2S/c11-6(12)5-4(1-2-13-5)10-3-7-8-9-10/h1-3H,(H,11,12)
• InChIKey: QMLXLTOFAKJSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-1-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(1,2,3,4-tetrazol-1-yl)thiophene-2-carboxylic acid
• Synonyms: 3-(1H-tetrazol-1-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD10686944
• PubChem SID: 164312544
• PubChem CID: 28819686

CALCULATED PROPERTIES

• Acid pKa: 3.2891748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6119974
• LogD (pH = 7.4): -2.8472385
• Log P: 0.58113444
• Molar Refractivity: 47.139 cm^3
• Polarizability: 16.84767 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.935

Product Information

• Purity: 95%