5-{4-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 853644
• Molecular Formular: C12H11N5O2S
• Molecular Mass: 289.31304
• Monoisotopic Mass: 289.06334562
• SMILES: n1c([nH]nc1SC)c1ccc(C2C(=O)NC(=O)N2)cc1
• Canonical SMILES: CSc1n[nH]c(n1)c1ccc(cc1)C1NC(=O)NC1=O
• InChI: InChI=1S/C12H11N5O2S/c1-20-12-14-9(16-17-12)7-4-2-6(3-5-7)8-10(18)15-11(19)13-8/h2-5,8H,1H3,(H,14,16,17)(H2,13,15,18,19)
• InChIKey: VRQJMJOOSQRYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.417465
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4351313
• LogD (pH = 7.4): 1.3965424
• Log P: 1.4356467
• Molar Refractivity: 86.072 cm^3
• Polarizability: 28.690458 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.98
• LOG S: -2.15
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3