5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,3-dimethylbenzene-1-sulfonamide

• ChemBase ID: 363481
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: S(=O)(=O)(c1cc(c2nc(n[nH]2)C2CC2)cc(c1C)C)N
• Canonical SMILES: Cc1cc(cc(c1C)S(=O)(=O)N)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H16N4O2S/c1-7-5-10(6-11(8(7)2)20(14,18)19)13-15-12(16-17-13)9-3-4-9/h5-6,9H,3-4H2,1-2H3,(H2,14,18,19)(H,15,16,17)
• InChIKey: QWZBRUMAHGKIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,3-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2,3-dimethylbenzenesulfonamide
• Synonyms: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,3-dimethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.265125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.585304
• LogD (pH = 7.4): 2.532193
• Log P: 2.586101
• Molar Refractivity: 88.285 cm^3
• Polarizability: 30.060646 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -2.29
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3