1-benzyl-4-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-5-methyl-1H-1,2,3-triazole

• ChemBase ID: 756382
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: n12c(sc(c3nnn(c3C)Cc3ccccc3)n1)nnc2C1CC1
• Canonical SMILES: Cc1n(nnc1c1nn2c(s1)nnc2C1CC1)Cc1ccccc1
• InChI: InChI=1S/C16H15N7S/c1-10-13(17-21-22(10)9-11-5-3-2-4-6-11)15-20-23-14(12-7-8-12)18-19-16(23)24-15/h2-6,12H,7-9H2,1H3
• InChIKey: CWHGJIIIUWPTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-5-methyl-1H-1,2,3-triazole
• IUPAC Traditional name: 1-benzyl-4-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-5-methyl-1,2,3-triazole
• Synonyms: 6-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.106743
• LogD (pH = 7.4): 3.1067457
• Log P: 3.1067457
• Molar Refractivity: 135.4175 cm^3
• Polarizability: 34.327557 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: 2.07
• LOG S: -3.43
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 4