5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-1,3-benzodiazole

• ChemBase ID: 666515
• Molecular Formular: C13H12N6S
• Molecular Mass: 284.33958
• Monoisotopic Mass: 284.08441541
• SMILES: n12c(sc(n1)c1cc3nc[nH]c3cc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C13H12N6S/c1-2-3-11-16-17-13-19(11)18-12(20-13)8-4-5-9-10(6-8)15-7-14-9/h4-7H,2-3H2,1H3,(H,14,15)
• InChIKey: IHFASFKWTMMWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-1,3-benzodiazole
• Synonyms: 5-(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.601497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1378403
• LogD (pH = 7.4): 2.396348
• Log P: 2.4014432
• Molar Refractivity: 109.506 cm^3
• Polarizability: 30.26831 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.68
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3