N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 859469
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: n1(c2cc(C(=O)NCc3nnc(s3)CC)ccc2)cnnc1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C14H14N6OS/c1-2-12-18-19-13(22-12)7-15-14(21)10-4-3-5-11(6-10)20-8-16-17-9-20/h3-6,8-9H,2,7H2,1H3,(H,15,21)
• InChIKey: PNIKVPCRNRUTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.845076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24642356
• LogD (pH = 7.4): 0.24655949
• Log P: 0.24656124
• Molar Refractivity: 96.5361 cm^3
• Polarizability: 31.362396 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: 0.45
• LOG S: -1.88
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5