5-{[(4-chlorophenyl)sulfanyl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 87524
• Molecular Formular: C8H7ClN4S
• Molecular Mass: 226.68598
• Monoisotopic Mass: 226.00799492
• SMILES: n1nnc([nH]1)CSc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)SCc1nnn[nH]1
• InChI: InChI=1S/C8H7ClN4S/c9-6-1-3-7(4-2-6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
• InChIKey: CHUZWYSHNLSTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-chlorophenyl)sulfanyl]methyl}-1H-1,2,3,4-tetrazole; 5-{[(4-chlorophenyl)sulfanyl]methyl}-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{[(4-chlorophenyl)sulfanyl]methyl}-1H-1,2,3,4-tetrazole; 5-{[(4-chlorophenyl)sulfanyl]methyl}-2H-1,2,3,4-tetrazole
• Synonyms: 5-(4-Chlorophenylthiomethyl)tetrazole 97%; 5-{[(4-chlorophenyl)thio]methyl}-1H-1,2,3,4-tetraazole

Database IDs

• CAS Number: 18527-31-6
• MDL Number: MFCD00112976; MFCD02090616
• PubChem SID: 162074564
• PubChem CID: 2735806

CALCULATED PROPERTIES

• Acid pKa: 6.3211217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6118631
• LogD (pH = 7.4): 1.68362
• Log P: 2.6710858
• Molar Refractivity: 59.8437 cm^3
• Polarizability: 21.772121 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-160°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%