N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 394100
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C14H14N6OS/c1-2-12-17-18-13(22-12)8-15-14(21)11-9-20(19-16-11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,21)
• InChIKey: XAAYJLKRYOJLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.30596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5346389
• LogD (pH = 7.4): 1.5345936
• Log P: 1.5346414
• Molar Refractivity: 84.7182 cm^3
• Polarizability: 31.366283 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.29
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5