3-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 698603
• Molecular Formular: C16H18N4O3S2
• Molecular Mass: 378.46912
• Monoisotopic Mass: 378.08203246
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CS(=O)(=O)CC1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)Cc1nc(nn1C1CCS(=O)(=O)C1)Cc1cccs1
• InChI: InChI=1S/C16H18N4O3S2/c1-11-7-13(23-19-11)8-16-17-15(9-14-3-2-5-24-14)18-20(16)12-4-6-25(21,22)10-12/h2-3,5,7,12H,4,6,8-10H2,1H3
• InChIKey: DIQGRJIOECWBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-[(3-methylisoxazol-5-yl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.301971
• LogD (pH = 7.4): 1.3020723
• Log P: 1.3020736
• Molar Refractivity: 105.9963 cm^3
• Polarizability: 36.304073 Å^3
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.08
• LOG S: -3.34
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 5