1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(propan-2-ylsulfanyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 524410
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: n1(c(nc(n1)Cn1ncnc1)CSC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(SCc1nc(nn1c1ccc2c(c1)OCCO2)Cn1cncn1)C
• InChI: InChI=1S/C17H20N6O2S/c1-12(2)26-9-17-20-16(8-22-11-18-10-19-22)21-23(17)13-3-4-14-15(7-13)25-6-5-24-14/h3-4,7,10-12H,5-6,8-9H2,1-2H3
• InChIKey: OXYIFBSTKBXPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(propan-2-ylsulfanyl)methyl]-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-[(isopropylsulfanyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(isopropylthio)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.832435
• LogD (pH = 7.4): 1.8326498
• Log P: 1.8326526
• Molar Refractivity: 112.9387 cm^3
• Polarizability: 38.559464 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.08
• LOG S: -3.69
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 6