5-{[5-(thiophen-3-yl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 250516
• Molecular Formular: C8H6N6OS2
• Molecular Mass: 266.30284
• Monoisotopic Mass: 266.00445084
• SMILES: c1(nn(nn1)Cc1oc(nn1)S)c1cscc1
• Canonical SMILES: Sc1nnc(o1)Cn1nnc(n1)c1cscc1
• InChI: InChI=1S/C8H6N6OS2/c16-8-11-9-6(15-8)3-14-12-7(10-13-14)5-1-2-17-4-5/h1-2,4H,3H2,(H,11,16)
• InChIKey: VMUWZHVIXKFPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-(thiophen-3-yl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-{[5-(thiophen-3-yl)-1,2,3,4-tetrazol-2-yl]methyl}-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[(5-thien-3-yl-2H-tetrazol-2-yl)methyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD07366427
• PubChem SID: 164306426
• PubChem CID: 7131178

CALCULATED PROPERTIES

• Acid pKa: 6.5702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4678749
• LogD (pH = 7.4): 0.70597345
• Log P: 1.5020201
• Molar Refractivity: 88.0903 cm^3
• Polarizability: 24.032791 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 257°C
• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%