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

• ChemBase ID: 121155
• Molecular Formular: C4H6BrN3O3S
• Molecular Mass: 256.07774
• Monoisotopic Mass: 254.93132407
• SMILES: c1(nc([nH]n1)Br)S(=O)(=O)CCO
• Canonical SMILES: OCCS(=O)(=O)c1n[nH]c(n1)Br
• InChI: InChI=1S/C4H6BrN3O3S/c5-3-6-4(8-7-3)12(10,11)2-1-9/h9H,1-2H2,(H,6,7,8)
• InChIKey: CCBFHRPCFILNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215508
• PubChem CID: 60177376

CALCULATED PROPERTIES

• Acid pKa: 4.807811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0869952
• LogD (pH = 7.4): -1.9334867
• Log P: -0.36384094
• Molar Refractivity: 46.2896 cm^3
• Polarizability: 18.178612 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true