2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 482784
• Molecular Formular: C14H16ClN5OS
• Molecular Mass: 337.82774
• Monoisotopic Mass: 337.07640884
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1c(Cl)cccc1)CC=C)N
• Canonical SMILES: C=CCN(C(=O)CSc1[nH]nc(n1)N)Cc1ccccc1Cl
• InChI: InChI=1S/C14H16ClN5OS/c1-2-7-20(8-10-5-3-4-6-11(10)15)12(21)9-22-14-17-13(16)18-19-14/h2-6H,1,7-9H2,(H3,16,17,18,19)
• InChIKey: ZSBZMIWOYKPJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(2-chlorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.620033
• LogD (pH = 7.4): 2.6200256
• Log P: 2.620064
• Molar Refractivity: 92.226 cm^3
• Polarizability: 33.971096 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -4.08
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7