5-{[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase ID: 619482
• Molecular Formular: C12H14N6O2S
• Molecular Mass: 306.34356
• Monoisotopic Mass: 306.08989472
• SMILES: c1(nc(n(n1)CC)CC1C(=O)NC(=O)N1)c1nc(sc1)C
• Canonical SMILES: CCn1nc(nc1CC1NC(=O)NC1=O)c1csc(n1)C
• InChI: InChI=1S/C12H14N6O2S/c1-3-18-9(4-7-11(19)16-12(20)14-7)15-10(17-18)8-5-21-6(2)13-8/h5,7H,3-4H2,1-2H3,(H2,14,16,19,20)
• InChIKey: GTTJNAOCLSIAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• Synonyms: 5-{[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6257925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5534114
• LogD (pH = 7.4): 0.5509329
• Log P: 0.55348575
• Molar Refractivity: 96.9447 cm^3
• Polarizability: 28.88301 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.29
• LOG S: -2.5
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 4