3-chloro-5-methanesulfonyl-1H-1,2,4-triazole

• ChemBase ID: 11523
• Molecular Formular: C3H4ClN3O2S
• Molecular Mass: 181.60076
• Monoisotopic Mass: 180.97127506
• SMILES: c1(nc(n[nH]1)Cl)S(=O)(=O)C
• Canonical SMILES: Clc1nc([nH]n1)S(=O)(=O)C
• InChI: InChI=1S/C3H4ClN3O2S/c1-10(8,9)3-5-2(4)6-7-3/h1H3,(H,5,6,7)
• InChIKey: BRMRWSWIMLIBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methanesulfonyl-1H-1,2,4-triazole; 5-chloro-3-methanesulfonyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-methanesulfonyl-1H-1,2,4-triazole; 3-chloro-5-methanesulfonyl-2H-1,2,4-triazole
• Synonyms: 3-Chloro-5-methanesulfonyl-1H-[1,2,4]triazole; 5-chloro-3-(methylsulfonyl)-1H-1,2,4-triazole

Database IDs

• CAS Number: 346631-06-9
• MDL Number: MFCD01619116
• PubChem SID: 160974830
• PubChem CID: 3148842

CALCULATED PROPERTIES

• Acid pKa: 4.4616785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94955707
• LogD (pH = 7.4): -1.5682187
• Log P: 0.024019059
• Molar Refractivity: 37.895 cm^3
• Polarizability: 14.52609 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false