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

• ChemBase ID: 122919
• Molecular Formular: C2H5N4NaOS
• Molecular Mass: 156.14207
• Monoisotopic Mass: 156.00817608
• SMILES: c1(n(nnn1)C)[S-].[Na+].O
• Canonical SMILES: Cn1nnnc1[S-].O.[Na+]
• InChI: InChI=1S/C2H4N4S.Na.H2O/c1-6-2(7)3-4-5-6;;/h1H3,(H,3,5,7);;1H2/q;+1;/p-1
• InChIKey: CNCKRDLZSZDGDF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanide hydrate
• IUPAC Traditional name: sodium (1-methyl-1,2,3,4-tetrazol-5-yl)sulfanide hydrate
• Synonyms: sodium 1-methyl-1H-tetrazole-5-thiolate hydrate

Database IDs

• PubChem SID: 162217272
• PubChem CID: 45045308

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

PROPERTIES

Product Information

• Salt Data: Na+, H2O