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

• ChemBase ID: 640782
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: n1c(n[nH]c1c1ccc(S(=O)(=O)N)cc1)C1CC1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H12N4O2S/c12-18(16,17)9-5-3-8(4-6-9)11-13-10(14-15-11)7-1-2-7/h3-7H,1-2H2,(H2,12,16,17)(H,13,14,15)
• InChIKey: XHWOIMYWADWHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.032831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5851932
• LogD (pH = 7.4): 1.4982957
• Log P: 1.5864873
• Molar Refractivity: 78.2026 cm^3
• Polarizability: 26.543072 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: 0.25
• LOG S: -1.34
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3