3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-(methylsulfanyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 409316
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: n1(c(n[nH]c1=O)Cc1c(onc1C)C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1n1c(n[nH]c1=O)Cc1c(C)noc1C
• InChI: InChI=1S/C15H16N4O2S/c1-9-11(10(2)21-18-9)8-14-16-17-15(20)19(14)12-6-4-5-7-13(12)22-3/h4-7H,8H2,1-3H3,(H,17,20)
• InChIKey: MNYVGWUXTBGQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-(methylsulfanyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-(methylsulfanyl)phenyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-[(3,5-dimethylisoxazol-4-yl)methyl]-4-[2-(methylthio)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.225872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.479686
• LogD (pH = 7.4): 2.4738595
• Log P: 2.47981
• Molar Refractivity: 86.5039 cm^3
• Polarizability: 32.19821 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.51
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4