5-[1-(benzenesulfonyl)cyclopropyl]-3-benzyl-1H-1,2,4-triazole

• ChemBase ID: 476460
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: C1(S(=O)(=O)c2ccccc2)(c2nc(n[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: O=S(=O)(C1(CC1)c1[nH]nc(n1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c22-24(23,15-9-5-2-6-10-15)18(11-12-18)17-19-16(20-21-17)13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,20,21)
• InChIKey: XSRSKNVTFSNNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(benzenesulfonyl)cyclopropyl]-3-benzyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[1-(benzenesulfonyl)cyclopropyl]-5-benzyl-2H-1,2,4-triazole
• Synonyms: 3-benzyl-5-[1-(phenylsulfonyl)cyclopropyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.515233
• LogD (pH = 7.4): 3.4972498
• Log P: 3.5154893
• Molar Refractivity: 93.211 cm^3
• Polarizability: 36.13161 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.754697
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.83
• LOG S: -3.23
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4