2-[(5-chloro-1H-1,2,4-triazol-3-yl)sulfonyl]ethan-1-ol

• ChemBase ID: 121153
• Molecular Formular: C4H6ClN3O3S
• Molecular Mass: 211.62674
• Monoisotopic Mass: 210.98183975
• SMILES: c1(nc([nH]n1)Cl)S(=O)(=O)CCO
• Canonical SMILES: OCCS(=O)(=O)c1n[nH]c(n1)Cl
• InChI: InChI=1S/C4H6ClN3O3S/c5-3-6-4(8-7-3)12(10,11)2-1-9/h9H,1-2H2,(H,6,7,8)
• InChIKey: BLCMMSSQAWWXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-1H-1,2,4-triazol-3-yl)sulfonyl]ethan-1-ol
• IUPAC Traditional name: 2-(5-chloro-1H-1,2,4-triazol-3-ylsulfonyl)ethanol
• Synonyms: 2-((5-chloro-1H-1,2,4-triazol-3-yl)sulfonyl)ethanol

Database IDs

• PubChem SID: 162215506
• PubChem CID: 60174572

CALCULATED PROPERTIES

• Acid pKa: 4.4280353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5110788
• LogD (pH = 7.4): -2.1075542
• Log P: -0.5138937
• Molar Refractivity: 43.6907 cm^3
• Polarizability: 17.04145 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true