3-methanesulfinyl-1H-1,2,4-triazole

• ChemBase ID: 124783
• Molecular Formular: C3H5N3OS
• Molecular Mass: 131.1563
• Monoisotopic Mass: 131.0153328
• SMILES: c1(nc[nH]n1)S(=O)C
• Canonical SMILES: CS(=O)c1n[nH]cn1
• InChI: InChI=1S/C3H5N3OS/c1-8(7)3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
• InChIKey: UOMCXNNOJBMXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfinyl-1H-1,2,4-triazole; 3-methanesulfinyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-methanesulfinyl-1H-1,2,4-triazole; 3-methanesulfinyl-4H-1,2,4-triazole
• Synonyms: 3-(methylsulfinyl)-1H-1,2,4-triazole; 3-methanesulfinyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD17977025
• PubChem SID: 162219136
• PubChem CID: 50989331

CALCULATED PROPERTIES

• Acid pKa: 7.796567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6900654
• LogD (pH = 7.4): -1.8171636
• Log P: -1.6880112
• Molar Refractivity: 33.0639 cm^3
• Polarizability: 11.8079605 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -1.645

Product Information

• Purity: 95%