4H-1,2,4-triazole-3-sulfonyl chloride

• ChemBase ID: 18198
• Molecular Formular: C2H2ClN3O2S
• Molecular Mass: 167.57418
• Monoisotopic Mass: 166.955625
• SMILES: c1(S(=O)(=O)Cl)[nH]cnn1
• Canonical SMILES: ClS(=O)(=O)c1[nH]cnn1
• InChI: InChI=1S/C2H2ClN3O2S/c3-9(7,8)2-4-1-5-6-2/h1H,(H,4,5,6)
• InChIKey: KRGDHNPMWOBKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-1,2,4-triazole-3-sulfonyl chloride; 1H-1,2,4-triazole-5-sulfonyl chloride
• IUPAC Traditional name: 4H-1,2,4-triazole-3-sulfonyl chloride; 2H-1,2,4-triazole-3-sulfonyl chloride
• Synonyms: 2H-[1,2,4]Triazole-3-sulfonyl chloride; 1H-1,2,4-triazole-5-sulfonyl chloride

Database IDs

• CAS Number: 6461-29-6
• MDL Number: MFCD07801153
• PubChem SID: 160981505
• PubChem CID: 14304450

CALCULATED PROPERTIES

• Acid pKa: 3.721626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1717976
• LogD (pH = 7.4): -1.3866622
• Log P: 0.2214632
• Molar Refractivity: 32.587 cm^3
• Polarizability: 12.663435 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): -2.253

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%