1-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 478009
• Molecular Formular: C16H18N6O3S
• Molecular Mass: 374.41752
• Monoisotopic Mass: 374.11610947
• SMILES: n1(c(nc(n1)CCOC)CSc1n(cnn1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COCCc1nn(c(n1)CSc1nncn1C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N6O3S/c1-21-9-17-19-16(21)26-8-15-18-14(5-6-23-2)20-22(15)11-3-4-12-13(7-11)25-10-24-12/h3-4,7,9H,5-6,8,10H2,1-2H3
• InChIKey: IXFXJAZFEHHZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.3464615
• LogD (pH = 7.4): 1.3465993
• Log P: 1.3466011
• Molar Refractivity: 99.525 cm^3
• Polarizability: 37.385414 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.05
• LOG S: -3.68
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 7