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

• ChemBase ID: 726366
• Molecular Formular: C16H21N7S
• Molecular Mass: 343.44984
• Monoisotopic Mass: 343.15791471
• SMILES: c1(nc(nn1CC)CCSC)c1ccc(Cn2nnnc2C)cc1
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(cc1)Cn1nnnc1C)CC
• InChI: InChI=1S/C16H21N7S/c1-4-22-16(17-15(19-22)9-10-24-3)14-7-5-13(6-8-14)11-23-12(2)18-20-21-23/h5-8H,4,9-11H2,1-3H3
• InChIKey: QTTGLLGPEAUZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.835583
• LogD (pH = 7.4): 2.8356447
• Log P: 2.8356457
• Molar Refractivity: 132.2212 cm^3
• Polarizability: 36.808426 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -3.34
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 7