1-methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

• ChemBase ID: 174343
• Molecular Formular: C2H4N4S
• Molecular Mass: 116.14496
• Monoisotopic Mass: 116.01566715
• SMILES: n1c(=S)n([nH]n1)C
• Canonical SMILES: Cn1[nH]nnc1=S
• InChI: InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)
• InChIKey: XOHZHMUQBFJTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
• IUPAC Traditional name: 1-methyl-2H-1,2,3,4-tetrazole-5-thione
• Synonyms: 1,2-Dihydro-1-methyl-5H-tetrazole-5-thione; 1-Methyl-1,2,3,4-tetrazole-5-thiol; 1-Methyl-5-mercapto-1,2,3,4-tetrazole; 1-Methyl-5-tetrazolethione; 5-Mercapto-1-methyl-1,2,3,4-tetrazole; NSC 520787; T 1982F; N-Methyl-5-tetrazolethiol; 1-methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

Database IDs

• CAS Number: 13183-79-4
• MDL Number: MFCD00037317
• PubChem SID: 164230253
• PubChem CID: 2723772

CALCULATED PROPERTIES

• Acid pKa: 1.3787587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2692974
• LogD (pH = 7.4): 1.2693245
• Log P: 0.47236726
• Molar Refractivity: 42.2593 cm^3
• Polarizability: 11.423506 Å^3
• Polar Surface Area: 39.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Water
• Apperance: White Solid
• Melting Point: 120-123°C; 125 - 128°C
• Hydrophobicity(logP): 0.168

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M330260

An impurity of Cefoperazone.

REFERENCES

• Elenbaas, R., et al.: Clin. Pharmacol. Ther., 32, 347 (1978)
• Kitson, T., et al.: Biochem. J., 175, 83 (1978)