4-(2-methanesulfonylethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 271127
• Molecular Formular: C6H11N3O2S2
• Molecular Mass: 221.30044
• Monoisotopic Mass: 221.02926861
• SMILES: n1(c(=S)[nH]nc1C)CCS(=O)(=O)C
• Canonical SMILES: Cc1n[nH]c(=S)n1CCS(=O)(=O)C
• InChI: InChI=1S/C6H11N3O2S2/c1-5-7-8-6(12)9(5)3-4-13(2,10)11/h3-4H2,1-2H3,(H,8,12)
• InChIKey: RCHWIQFOAPAHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methanesulfonylethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-(2-methanesulfonylethyl)-5-methyl-2H-1,2,4-triazole-3-thione
• Synonyms: 4-(2-methanesulfonylethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD12768058
• PubChem SID: 164327037
• PubChem CID: 50987771

CALCULATED PROPERTIES

• Acid pKa: 7.8399377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76845187
• LogD (pH = 7.4): -0.88945967
• Log P: -0.7666202
• Molar Refractivity: 54.1206 cm^3
• Polarizability: 21.723162 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -3.51

Product Information

• Purity: 95%