3-[5-(2,5-dimethylfuran-3-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 484683
• Molecular Formular: C17H19N3O3S2
• Molecular Mass: 377.48106
• Monoisotopic Mass: 377.08678348
• SMILES: c1(c2c(oc(c2)C)C)n(nc(n1)Cc1sccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1oc(c(c1)c1nc(nn1C1CCS(=O)(=O)C1)Cc1cccs1)C
• InChI: InChI=1S/C17H19N3O3S2/c1-11-8-15(12(2)23-11)17-18-16(9-14-4-3-6-24-14)19-20(17)13-5-7-25(21,22)10-13/h3-4,6,8,13H,5,7,9-10H2,1-2H3
• InChIKey: OOYRKMCEWGGWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2,5-dimethylfuran-3-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-(2,5-dimethylfuran-3-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 5-(2,5-dimethyl-3-furyl)-1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-thienylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2927325
• LogD (pH = 7.4): 2.2927516
• Log P: 2.2927518
• Molar Refractivity: 118.8371 cm^3
• Polarizability: 37.79923 Å^3
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -3.88
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 4