1-ethyl-5-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 841743
• Molecular Formular: C12H16N8S
• Molecular Mass: 304.37404
• Monoisotopic Mass: 304.12186355
• SMILES: c1(c2n(ccn2)CCSc2n(cnn2)C)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1CCSc1nncn1C
• InChI: InChI=1S/C12H16N8S/c1-3-20-11(14-8-16-20)10-13-4-5-19(10)6-7-21-12-17-15-9-18(12)2/h4-5,8-9H,3,6-7H2,1-2H3
• InChIKey: GIFJDIKJGSSBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-(1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}imidazol-2-yl)-1,2,4-triazole
• Synonyms: 1-ethyl-5-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.53374743
• LogD (pH = 7.4): 0.57757825
• Log P: 0.5781723
• Molar Refractivity: 116.3947 cm^3
• Polarizability: 30.295315 Å^3
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.08
• LOG S: -2.34
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 6