sodium (1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanide

• ChemBase ID: 109584
• Molecular Formular: C2H3N4NaS
• Molecular Mass: 138.12679
• Monoisotopic Mass: 137.9976114
• SMILES: [Na+].Cn1nnnc1[S-]
• Canonical SMILES: Cn1nnnc1[S-].[Na+]
• InChI: InChI=1S/C2H4N4S.Na/c1-6-2(7)3-4-5-6;/h1H3,(H,3,5,7);/q;+1/p-1
• InChIKey: OUHLMDFGPKSIAL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanide
• IUPAC Traditional name: potassium (1-methyl-1,2,3,4-tetrazol-5-yl)sulfanide
• Synonyms: 1-METHYL-5-MERCAPTOTETRAZOLE SODIUM SALT

Database IDs

• CAS Number: 51138-06-8
• PubChem SID: 162096341
• PubChem CID: 2723771

CALCULATED PROPERTIES

• Acid pKa: 7.0541883
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11866643
• LogD (pH = 7.4): -0.34264758
• Log P: 0.13016888
• Molar Refractivity: 38.18 cm^3
• Polarizability: 10.570946 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211668

MP Biomedicals Rare Chemical collection