2-methyl-6-[3-(propan-2-yl)-5-(1,2,3-thiadiazol-4-yl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole

• ChemBase ID: 320144
• Molecular Formular: C15H14N6S2
• Molecular Mass: 342.44186
• Monoisotopic Mass: 342.07213648
• SMILES: c1(nc(nn1c1cc2sc(nc2cc1)C)C(C)C)c1nnsc1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1c1csnn1)C(C)C
• InChI: InChI=1S/C15H14N6S2/c1-8(2)14-17-15(12-7-22-20-18-12)21(19-14)10-4-5-11-13(6-10)23-9(3)16-11/h4-8H,1-3H3
• InChIKey: CUTSUBBWHBGLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(propan-2-yl)-5-(1,2,3-thiadiazol-4-yl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[3-isopropyl-5-(1,2,3-thiadiazol-4-yl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
• Synonyms: 6-[3-isopropyl-5-(1,2,3-thiadiazol-4-yl)-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0784335
• LogD (pH = 7.4): 4.082081
• Log P: 4.0821276
• Molar Refractivity: 101.9586 cm^3
• Polarizability: 36.237305 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.58
• LOG S: -4.75
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3