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

• ChemBase ID: 470237
• Molecular Formular: C14H11N7S
• Molecular Mass: 309.34904
• Monoisotopic Mass: 309.07966439
• SMILES: n12c(sc(n2)c2ccc(c3nc[nH]n3)cc2)nnc1C1CC1
• Canonical SMILES: c1[nH]nc(n1)c1ccc(cc1)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C14H11N7S/c1-5-10(6-2-8(1)11-15-7-16-17-11)13-20-21-12(9-3-4-9)18-19-14(21)22-13/h1-2,5-7,9H,3-4H2,(H,15,16,17)
• InChIKey: BCBKENMVCSGXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.47851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6467998
• LogD (pH = 7.4): 2.6433463
• Log P: 2.6468894
• Molar Refractivity: 127.0394 cm^3
• Polarizability: 31.442835 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -3.47
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 3