1-(1-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,2,4-triazole

• ChemBase ID: 468594
• Molecular Formular: C14H13N7S
• Molecular Mass: 311.36492
• Monoisotopic Mass: 311.09531445
• SMILES: n12c(sc(n1)C(n1ncnc1)C)nnc2Cc1ccccc1
• Canonical SMILES: CC(c1nn2c(s1)nnc2Cc1ccccc1)n1cncn1
• InChI: InChI=1S/C14H13N7S/c1-10(20-9-15-8-16-20)13-19-21-12(17-18-14(21)22-13)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3
• InChIKey: FVAADXBXHLCFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(1-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazole
• Synonyms: 3-benzyl-6-[1-(1H-1,2,4-triazol-1-yl)ethyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8871939
• LogD (pH = 7.4): 1.8873918
• Log P: 1.8873943
• Molar Refractivity: 117.4989 cm^3
• Polarizability: 30.758663 Å^3
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -2.72
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 4