N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 655387
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(n3cnnc3)ccc2CC)CC1
• Canonical SMILES: CCc1ccc(cc1NC(=O)N1CCS(=O)(=O)CC1)n1cnnc1
• InChI: InChI=1S/C15H19N5O3S/c1-2-12-3-4-13(20-10-16-17-11-20)9-14(12)18-15(21)19-5-7-24(22,23)8-6-19/h3-4,9-11H,2,5-8H2,1H3,(H,18,21)
• InChIKey: SWMOMTHJERVCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25431323
• LogD (pH = 7.4): -0.25417978
• Log P: -0.25417754
• Molar Refractivity: 102.7997 cm^3
• Polarizability: 35.174774 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -2.74
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3