5-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4-ethyl-1,2,3-thiadiazole

• ChemBase ID: 466568
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C(C)C)c1c(nns1)CC
• Canonical SMILES: CCc1nnsc1c1nc(nn1c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C16H17N5O2S/c1-4-11-14(24-20-18-11)16-17-15(9(2)3)19-21(16)10-5-6-12-13(7-10)23-8-22-12/h5-7,9H,4,8H2,1-3H3
• InChIKey: FIWIPSHDRVELMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4-ethyl-1,2,3-thiadiazole
• IUPAC Traditional name: 5-[2-(2H-1,3-benzodioxol-5-yl)-5-isopropyl-1,2,4-triazol-3-yl]-4-ethyl-1,2,3-thiadiazole
• Synonyms: 5-[1-(1,3-benzodioxol-5-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]-4-ethyl-1,2,3-thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8328466
• LogD (pH = 7.4): 3.832849
• Log P: 3.832849
• Molar Refractivity: 101.5886 cm^3
• Polarizability: 35.277027 Å^3
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.46
• LOG S: -4.66
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 4