1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 832170
• Molecular Formular: C11H13N7S
• Molecular Mass: 275.33282
• Monoisotopic Mass: 275.09531445
• SMILES: c1(nnn(c1)CCc1n(cnn1)CC)c1nccs1
• Canonical SMILES: CCn1cnnc1CCn1nnc(c1)c1nccs1
• InChI: InChI=1S/C11H13N7S/c1-2-17-8-13-15-10(17)3-5-18-7-9(14-16-18)11-12-4-6-19-11/h4,6-8H,2-3,5H2,1H3
• InChIKey: VHDBONKQAZIGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.62510526
• LogD (pH = 7.4): 0.62584853
• Log P: 0.625858
• Molar Refractivity: 94.7117 cm^3
• Polarizability: 27.05484 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.65
• LOG S: -1.76
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5