2-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 479598
• Molecular Formular: C15H14N8OS
• Molecular Mass: 354.38966
• Monoisotopic Mass: 354.10112811
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2sc(nc2cc1)C)Cn1nncc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1nncc1)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C15H14N8OS/c1-9-18-11-3-2-10(6-12(11)25-9)23-15(8-22-5-4-17-21-22)19-14(20-23)7-13(16)24/h2-6H,7-8H2,1H3,(H2,16,24)
• InChIKey: AMFSZJNQYADQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196283
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.90623426
• LogD (pH = 7.4): 0.90991706
• Log P: 0.90996426
• Molar Refractivity: 103.0959 cm^3
• Polarizability: 35.777283 Å^3
• Polar Surface Area: 117.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.25
• LOG S: -3.31
• Polar Surface Area: 117.4 Å^2
• Rotatable Bonds: 5