3-[1-(2,3-dimethylphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1λ6-thiane-1,1-dione

• ChemBase ID: 707062
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: n1(c(nc(n1)CCOC)C1CS(=O)(=O)CCC1)c1c(c(ccc1)C)C
• Canonical SMILES: COCCc1nn(c(n1)C1CCCS(=O)(=O)C1)c1cccc(c1C)C
• InChI: InChI=1S/C18H25N3O3S/c1-13-6-4-8-16(14(13)2)21-18(19-17(20-21)9-10-24-3)15-7-5-11-25(22,23)12-15/h4,6,8,15H,5,7,9-12H2,1-3H3
• InChIKey: QVFLCCMBTDJJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dimethylphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 3-[2-(2,3-dimethylphenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• Synonyms: 1-(2,3-dimethylphenyl)-5-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4605775
• LogD (pH = 7.4): 2.4605963
• Log P: 2.4605966
• Molar Refractivity: 99.8453 cm^3
• Polarizability: 38.845562 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.05
• LOG S: -3.6
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5