1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,3-thiazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 765857
• Molecular Formular: C16H13N7O2S
• Molecular Mass: 367.38512
• Monoisotopic Mass: 367.08514369
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1cc2c(OCCO2)cc1)c1ncsc1
• Canonical SMILES: c1scc(n1)c1nc(nn1c1ccc2c(c1)OCCO2)Cn1cncn1
• InChI: InChI=1S/C16H13N7O2S/c1-2-13-14(25-4-3-24-13)5-11(1)23-16(12-7-26-10-18-12)20-15(21-23)6-22-9-17-8-19-22/h1-2,5,7-10H,3-4,6H2
• InChIKey: WFMNNNOEHPRWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,3-thiazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,3-thiazol-4-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,3-thiazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5346512
• LogD (pH = 7.4): 1.5348703
• Log P: 1.5348731
• Molar Refractivity: 116.69 cm^3
• Polarizability: 36.229523 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.91
• LOG S: -3.51
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4