4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-propylbenzene-1-sulfonamide

• ChemBase ID: 828295
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: S(=O)(=O)(c1ccc(c2ncnn2C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)c1ncnn1C
• InChI: InChI=1S/C12H16N4O2S/c1-3-8-15-19(17,18)11-6-4-10(5-7-11)12-13-9-14-16(12)2/h4-7,9,15H,3,8H2,1-2H3
• InChIKey: UOAZXHZVTSCAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-methyl-1,2,4-triazol-3-yl)-N-propylbenzenesulfonamide
• Synonyms: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.982489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4483086
• LogD (pH = 7.4): 1.4473879
• Log P: 1.4483937
• Molar Refractivity: 95.5643 cm^3
• Polarizability: 29.096275 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -2.83
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4