4-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase ID: 578170
• Molecular Formular: C10H12N4O3S
• Molecular Mass: 268.29228
• Monoisotopic Mass: 268.06301126
• SMILES: S(=O)(=O)(c1ccc(c2n(ncn2)CCO)cc1)N
• Canonical SMILES: OCCn1ncnc1c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H12N4O3S/c11-18(16,17)9-3-1-8(2-4-9)10-12-7-13-14(10)5-6-15/h1-4,7,15H,5-6H2,(H2,11,16,17)
• InChIKey: KZQMZZGSYCTPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
• Synonyms: 4-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3447918
• LogD (pH = 7.4): -0.34561166
• Log P: -0.34471476
• Molar Refractivity: 87.6873 cm^3
• Polarizability: 26.087696 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -0.74
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 4