1-(2H-1,3-benzodioxol-5-ylmethyl)-5-{5-[(methylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole

• ChemBase ID: 666975
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: c1(n(ncn1)Cc1cc2c(OCO2)cc1)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)c1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H15N3O3S/c1-23-8-12-3-5-14(22-12)16-17-9-18-19(16)7-11-2-4-13-15(6-11)21-10-20-13/h2-6,9H,7-8,10H2,1H3
• InChIKey: VWHVRHIEZBJSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-{5-[(methylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-{5-[(methylsulfanyl)methyl]furan-2-yl}-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-5-{5-[(methylthio)methyl]-2-furyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7824278
• LogD (pH = 7.4): 2.782432
• Log P: 2.7824323
• Molar Refractivity: 109.5345 cm^3
• Polarizability: 33.977985 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.35
• LOG S: -3.61
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 5