1-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 786439
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(nc(nn1Cc1ccccc1)C1COCC1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nc(nn1Cc1ccccc1)C1COCC1
• InChI: InChI=1S/C17H18N4OS/c1-12-18-15(11-23-12)17-19-16(14-7-8-22-10-14)20-21(17)9-13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3
• InChIKey: MUKUYEZVOQTWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-3-(oxolan-3-yl)-1,2,4-triazole
• Synonyms: 1-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1715252
• LogD (pH = 7.4): 3.1715834
• Log P: 3.1715841
• Molar Refractivity: 111.7469 cm^3
• Polarizability: 34.681034 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.52
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4