3-(4-methyl-1H-imidazol-5-yl)-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 707946
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1(n(c(=O)[nH]n1)Cc1cc(ccc1)C)c1c(nc[nH]1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(=O)[nH]nc1c1[nH]cnc1C
• InChI: InChI=1S/C14H15N5O/c1-9-4-3-5-11(6-9)7-19-13(17-18-14(19)20)12-10(2)15-8-16-12/h3-6,8H,7H2,1-2H3,(H,15,16)(H,18,20)
• InChIKey: TUGDTLUUZMSJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-imidazol-5-yl)-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(5-methyl-3H-imidazol-4-yl)-4-[(3-methylphenyl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-(3-methylbenzyl)-5-(4-methyl-1H-imidazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.038079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6840186
• LogD (pH = 7.4): 1.6878061
• Log P: 1.6887878
• Molar Refractivity: 75.8104 cm^3
• Polarizability: 28.132336 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.0
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 3