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

• ChemBase ID: 121154
• Molecular Formular: C5H8ClN3O3S
• Molecular Mass: 225.65332
• Monoisotopic Mass: 224.99748981
• SMILES: c1(nc([nH]n1)Cl)S(=O)(=O)CCCO
• Canonical SMILES: OCCCS(=O)(=O)c1n[nH]c(n1)Cl
• InChI: InChI=1S/C5H8ClN3O3S/c6-4-7-5(9-8-4)13(11,12)3-1-2-10/h10H,1-3H2,(H,7,8,9)
• InChIKey: LLONQROPCVLLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215507
• PubChem CID: 60175968

CALCULATED PROPERTIES

• Acid pKa: 4.4422216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4411944
• LogD (pH = 7.4): -2.0470073
• Log P: -0.45393398
• Molar Refractivity: 48.9697 cm^3
• Polarizability: 18.836855 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true