N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 474594
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C14H14N6O2S/c1-23-9-12-16-13(22-18-12)7-15-14(21)11-8-20(19-17-11)10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3,(H,15,21)
• InChIKey: CDKBURDMZMVDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.187541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6409037
• LogD (pH = 7.4): 1.6408398
• Log P: 1.6409045
• Molar Refractivity: 88.0401 cm^3
• Polarizability: 32.712902 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -2.27
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6