N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 386846
• Molecular Formular: C17H19N7OS
• Molecular Mass: 369.44406
• Monoisotopic Mass: 369.13717926
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C17H19N7OS/c1-23-13-19-21-17(23)26-11-9-18-16(25)15-12-24(22-20-15)10-5-8-14-6-3-2-4-7-14/h2-8,12-13H,9-11H2,1H3,(H,18,25)/b8-5+
• InChIKey: LCBZPCFNBFFNPY-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.713135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8139073
• LogD (pH = 7.4): 1.8140221
• Log P: 1.8140424
• Molar Refractivity: 116.4448 cm^3
• Polarizability: 38.122574 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.46
• LOG S: -5.87
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 8