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

• ChemBase ID: 817641
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: n1(c(n[nH]c1=O)Cc1nc(cs1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(n[nH]c1=O)Cc1scc(n1)C
• InChI: InChI=1S/C14H14N4O2S/c1-9-8-21-13(15-9)7-12-16-17-14(19)18(12)10-4-3-5-11(6-10)20-2/h3-6,8H,7H2,1-2H3,(H,17,19)
• InChIKey: HNSAAVOSZPLRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1658332
• LogD (pH = 7.4): 2.1582525
• Log P: 2.1661525
• Molar Refractivity: 78.3021 cm^3
• Polarizability: 29.880602 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.42
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4