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

• ChemBase ID: 124719
• Molecular Formular: C3H5N3O2S
• Molecular Mass: 147.1557
• Monoisotopic Mass: 147.01024742
• SMILES: c1(S(=O)(=O)C)nc[nH]n1
• Canonical SMILES: CS(=O)(=O)c1n[nH]cn1
• InChI: InChI=1S/C3H5N3O2S/c1-9(7,8)3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
• InChIKey: OKDRQEKCXPQPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-1H-1,2,4-triazole; 3-methanesulfonyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-methanesulfonyl-1H-1,2,4-triazole; 3-methanesulfonyl-4H-1,2,4-triazole
• Synonyms: 3-(Methylsulfonyl)-1H-1,2,4-triazole; 3-(methylsulfonyl)-1H-1,2,4-triazole; 3-methanesulfonyl-4H-1,2,4-triazole

Database IDs

• CAS Number: 3589-05-7
• MDL Number: MFCD11104154; MFCD03249216
• PubChem SID: 162219072
• PubChem CID: 3339402

CALCULATED PROPERTIES

• Acid pKa: 4.7307487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9074371
• LogD (pH = 7.4): -1.4976196
• Log P: -0.8899953
• Molar Refractivity: 32.8691 cm^3
• Polarizability: 12.444293 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -1.75

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C3H5N3O2S

DETAILS

Sigma Aldrich - CBR00003

Other Notes
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