4-(4H-1,2,4-triazol-4-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 696259
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: S(=O)(=O)(c1ccc(Cn2cnnc2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Cn1cnnc1
• InChI: InChI=1S/C9H10N4O2S/c10-16(14,15)9-3-1-8(2-4-9)5-13-6-11-12-7-13/h1-4,6-7H,5H2,(H2,10,14,15)
• InChIKey: CLBRWEYFBSMWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4H-1,2,4-triazol-4-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(1,2,4-triazol-4-ylmethyl)benzenesulfonamide
• Synonyms: 4-(4H-1,2,4-triazol-4-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.374009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5517575
• LogD (pH = 7.4): -0.5519074
• Log P: -0.5514959
• Molar Refractivity: 60.8962 cm^3
• Polarizability: 22.958162 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: -1.3
• LOG S: 0.17
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3