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

• ChemBase ID: 451556
• Molecular Formular: C17H19N7OS
• Molecular Mass: 369.44406
• Monoisotopic Mass: 369.13717926
• SMILES: n1(c(nc(n1)Cn1ncnc1)C(OCC)C)c1cc2sc(nc2cc1)C
• Canonical SMILES: CCOC(c1nc(nn1c1ccc2c(c1)sc(n2)C)Cn1cncn1)C
• InChI: InChI=1S/C17H19N7OS/c1-4-25-11(2)17-21-16(8-23-10-18-9-19-23)22-24(17)13-5-6-14-15(7-13)26-12(3)20-14/h5-7,9-11H,4,8H2,1-3H3
• InChIKey: BSZTVSJXPHNKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.257642
• LogD (pH = 7.4): 2.2615538
• Log P: 2.2616038
• Molar Refractivity: 111.4426 cm^3
• Polarizability: 38.912434 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.8
• LOG S: -3.43
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 6