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

• ChemBase ID: 690241
• Molecular Formular: C12H12N4O2S
• Molecular Mass: 276.31428
• Monoisotopic Mass: 276.06809664
• SMILES: n1(c(n[nH]c1=O)Cc1nc(cs1)C)Cc1occc1
• Canonical SMILES: Cc1csc(n1)Cc1n[nH]c(=O)n1Cc1ccco1
• InChI: InChI=1S/C12H12N4O2S/c1-8-7-19-11(13-8)5-10-14-15-12(17)16(10)6-9-3-2-4-18-9/h2-4,7H,5-6H2,1H3,(H,15,17)
• InChIKey: UJFJTRVUXDBXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.412791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4503171
• LogD (pH = 7.4): 1.4467027
• Log P: 1.450585
• Molar Refractivity: 69.0648 cm^3
• Polarizability: 26.138815 Å^3
• Polar Surface Area: 70.73 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: 1.64
• LOG S: -2.61
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4