1-methyl-5-sulfanyl-2,3-dihydro-1H-1,2,4-triazol-3-one

• ChemBase ID: 252680
• Molecular Formular: C3H5N3OS
• Molecular Mass: 131.1563
• Monoisotopic Mass: 131.0153328
• SMILES: n1c(n([nH]c1=O)C)S
• Canonical SMILES: Cn1c(S)nc(=O)[nH]1
• InChI: InChI=1S/C3H5N3OS/c1-6-3(8)4-2(7)5-6/h1H3,(H2,4,5,7,8)
• InChIKey: OOTVRBPTSHCZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-sulfanyl-2,3-dihydro-1H-1,2,4-triazol-3-one
• IUPAC Traditional name: 1-methyl-5-sulfanyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-mercapto-1-methyl-1,2-dihydro-3H-1,2,4-triazol-3-one

Database IDs

• MDL Number: MFCD08444487
• PubChem SID: 164308590
• PubChem CID: 15273746

CALCULATED PROPERTIES

• Acid pKa: 6.414866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20898585
• LogD (pH = 7.4): -1.0837551
• Log P: -0.16324091
• Molar Refractivity: 31.1306 cm^3
• Polarizability: 11.785906 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.511

Product Information

• Purity: 95%