3-benzyl-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 544571
• Molecular Formular: C14H16N6S
• Molecular Mass: 300.38204
• Monoisotopic Mass: 300.11571554
• SMILES: n1c([nH]nc1CC)SCc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: CCc1nc([nH]n1)SCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C14H16N6S/c1-2-11-16-14(20-17-11)21-9-13-15-12(18-19-13)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,18,19)(H,16,17,20)
• InChIKey: NGPHKIZFESFILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-{[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.665373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6764808
• LogD (pH = 7.4): 3.4826922
• Log P: 3.6794152
• Molar Refractivity: 86.698 cm^3
• Polarizability: 31.648212 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -3.66
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6