5-(2H-1,3-benzodioxol-5-yl)-1-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 589443
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c1(nc(nn1C)Cc1sccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1nc(nc1c1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C15H13N3O2S/c1-18-15(10-4-5-12-13(7-10)20-9-19-12)16-14(17-18)8-11-3-2-6-21-11/h2-7H,8-9H2,1H3
• InChIKey: MLFGMJGRCRDDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-1-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-1-methyl-3-(thiophen-2-ylmethyl)-1,2,4-triazole
• Synonyms: 5-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-thienylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.640765
• LogD (pH = 7.4): 3.6408117
• Log P: 3.6408124
• Molar Refractivity: 101.2402 cm^3
• Polarizability: 30.763847 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -3.69
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3