4-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 782366
• Molecular Formular: C13H14N6O2S
• Molecular Mass: 318.35426
• Monoisotopic Mass: 318.08989472
• SMILES: c1(nnn(c1)Cc1ccc(S(=O)(=O)N)cc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H14N6O2S/c1-18-7-6-15-13(18)12-9-19(17-16-12)8-10-2-4-11(5-3-10)22(14,20)21/h2-7,9H,8H2,1H3,(H2,14,20,21)
• InChIKey: LTYZPNLPILCOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]methyl}benzenesulfonamide
• Synonyms: 4-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.323351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7977882
• LogD (pH = 7.4): 0.86515
• Log P: 0.8665605
• Molar Refractivity: 102.67 cm^3
• Polarizability: 31.787697 Å^3
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.22
• LOG S: -1.79
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 4