N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 854839
• Molecular Formular: C15H15N5OS2
• Molecular Mass: 345.4425
• Monoisotopic Mass: 345.07180213
• SMILES: n1(c2cc(C(=O)NCc3nc(sc3)CSC)ccc2)cnnc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H15N5OS2/c1-22-8-14-19-12(7-23-14)6-16-15(21)11-3-2-4-13(5-11)20-9-17-18-10-20/h2-5,7,9-10H,6,8H2,1H3,(H,16,21)
• InChIKey: QZYCBUOXXPDZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0514665
• LogD (pH = 7.4): 1.0516498
• Log P: 1.0516522
• Molar Refractivity: 104.4174 cm^3
• Polarizability: 35.340366 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.07
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6