N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 783285
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H16N6OS/c17-16-19-13(11-24-16)9-18-15(23)14-10-22(21-20-14)8-4-7-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H2,17,19)(H,18,23)/b7-4+
• InChIKey: AADJPFAHHSUVTQ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.103714
• LogD (pH = 7.4): 2.134411
• Log P: 2.1348474
• Molar Refractivity: 105.3252 cm^3
• Polarizability: 34.428997 Å^3
• Polar Surface Area: 98.72 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: 0.88
• LOG S: -2.43
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6