1-(2H3)methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

• ChemBase ID: 174344
• 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-(^2H₃)methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
• IUPAC Traditional name: 1-(^2H₃)methyl-2H-1,2,3,4-tetrazole-5-thione
• Synonyms: 1,2-Dihydro-1-(methyl-d3)-5H-tetrazole-5-thione; 1-(Methyl-d3)-1,2,3,4-tetrazole-5-thiol; 1-(Methyl-d3)-5-mercapto-1,2,3,4-tetrazole; 1-(Methyl-d3)-5-tetrazolethione; 5-Mercapto-1-(methyl-d3)-1,2,3,4-tetrazole; NSC 520787-d3; T 1982F-d3; N-Methyl-5-tetrazolethiol-d3

Database IDs

• CAS Number: 345909-96-8
• PubChem SID: 164230254
• PubChem CID: 46783582

CALCULATED PROPERTIES

• Acid pKa: 1.3784883
• 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: 11.423042 Å^3
• Polar Surface Area: 39.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M330262

A labelled impurity of Cefoperazone.

REFERENCES

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