2-(2H-1,2,3-benzotriazol-2-yl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide

• ChemBase ID: 350610
• Molecular Formular: C13H15N7OS
• Molecular Mass: 317.3695
• Monoisotopic Mass: 317.10587914
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCCSc1nncn1C
• InChI: InChI=1S/C13H15N7OS/c1-19-9-15-16-13(19)22-7-6-14-12(21)8-20-17-10-4-2-3-5-11(10)18-20/h2-5,9H,6-8H2,1H3,(H,14,21)
• InChIKey: XHWYVHWDWYZAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.740865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3804216
• LogD (pH = 7.4): 0.38055518
• Log P: 0.38055688
• Molar Refractivity: 96.9918 cm^3
• Polarizability: 32.719116 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -2.56
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6