5-(thiophen-2-yl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 74715
• Molecular Formular: C5H4N4S
• Molecular Mass: 152.17706
• Monoisotopic Mass: 152.01566715
• SMILES: n1c(c2cccs2)nn[nH]1
• Canonical SMILES: c1csc(c1)c1n[nH]nn1
• InChI: InChI=1S/C5H4N4S/c1-2-4(10-3-1)5-6-8-9-7-5/h1-3H,(H,6,7,8,9)
• InChIKey: XVVLITRCMAVPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(thiophen-2-yl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-Thien-2-yl-2H-tetrazole; 2-(2H-Tetrazol-5-yl)thiophene; 5-thien-2-yl-2H-tetrazole; 5-(2-thienyl)-2H-1,2,3,4-tetrazole

Database IDs

• CAS Number: 59541-58-1
• MDL Number: MFCD00208022
• PubChem SID: 162039633
• PubChem CID: 235702

CALCULATED PROPERTIES

• Acid pKa: 7.055036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5806535
• LogD (pH = 7.4): 1.1115657
• Log P: 1.592247
• Molar Refractivity: 50.3101 cm^3
• Polarizability: 14.38309 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.501

Product Information

• Purity: 90%; 95%