3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 352221
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(n(ncn1)C1CCCCC1)c1cc(S(=O)(=O)N)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1ncnn1C1CCCCC1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O2S/c1-11-7-8-13(22(16,20)21)9-14(11)15-17-10-18-19(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,16,20,21)
• InChIKey: YLRQBVVMYWUYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(2-cyclohexyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide
• Synonyms: 3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.252786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6579995
• LogD (pH = 7.4): 2.6575387
• Log P: 2.6580791
• Molar Refractivity: 107.4504 cm^3
• Polarizability: 33.80866 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.77
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3