3-(4-methyl-1H-imidazol-5-yl)-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 446223
• Molecular Formular: C11H11N5OS
• Molecular Mass: 261.30294
• Monoisotopic Mass: 261.068431
• SMILES: c1(n(c(=O)[nH]n1)Cc1sccc1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n[nH]c(=O)n1Cc1cccs1
• InChI: InChI=1S/C11H11N5OS/c1-7-9(13-6-12-7)10-14-15-11(17)16(10)5-8-3-2-4-18-8/h2-4,6H,5H2,1H3,(H,12,13)(H,15,17)
• InChIKey: ZVZAGFUVPHRFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-imidazol-5-yl)-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(5-methyl-3H-imidazol-4-yl)-4-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(4-methyl-1H-imidazol-5-yl)-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.566364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0834618
• LogD (pH = 7.4): 1.085461
• Log P: 1.0882479
• Molar Refractivity: 67.6591 cm^3
• Polarizability: 25.091927 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: 1.53
• LOG S: -2.42
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 3