1-(4-{[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methoxy}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 519120
• Molecular Formular: C16H16N8OS
• Molecular Mass: 368.41624
• Monoisotopic Mass: 368.11677817
• SMILES: c1(nc(n(n1)CC)COc1ccc(n2nnnc2)cc1)c1nc(sc1)C
• Canonical SMILES: CCn1nc(nc1COc1ccc(cc1)n1cnnn1)c1csc(n1)C
• InChI: InChI=1S/C16H16N8OS/c1-3-23-15(19-16(20-23)14-9-26-11(2)18-14)8-25-13-6-4-12(5-7-13)24-10-17-21-22-24/h4-7,9-10H,3,8H2,1-2H3
• InChIKey: CYEYUUCKKHQTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methoxy}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(4-{[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methoxy}phenyl)-1,2,3,4-tetrazole
• Synonyms: 1-(4-{[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methoxy}phenyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.2189417
• LogD (pH = 7.4): 2.218981
• Log P: 2.2189815
• Molar Refractivity: 120.91 cm^3
• Polarizability: 37.166172 Å^3
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.74
• LOG S: -3.37
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 6