3-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 630918
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: N1(C(=O)NCC1=O)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: O=C1NCC(=O)N1Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C13H13N5O2/c19-12-7-14-13(20)18(12)8-11-15-10(16-17-11)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,20)(H,15,16,17)
• InChIKey: SKGYYFZJJUSZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.955282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82151234
• LogD (pH = 7.4): 0.8101072
• Log P: 0.8216955
• Molar Refractivity: 72.0902 cm^3
• Polarizability: 26.719976 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -2.59
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4