1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 635130
• Molecular Formular: C12H12N8S
• Molecular Mass: 300.34228
• Monoisotopic Mass: 300.09056342
• SMILES: c1(nnn(c1)C(c1nc2n(c1)ncs2)C)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)C(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C12H12N8S/c1-8(9-5-20-12(15-9)21-7-14-20)19-6-10(16-17-19)11-13-3-4-18(11)2/h3-8H,1-2H3
• InChIKey: IIWPAJBMOPIYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• Synonyms: 6-{1-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}imidazo[2,1-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6510911
• LogD (pH = 7.4): 1.7192612
• Log P: 1.7202172
• Molar Refractivity: 120.0349 cm^3
• Polarizability: 29.158583 Å^3
• Polar Surface Area: 78.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.83
• LOG S: -1.99
• Polar Surface Area: 78.72 Å^2
• Rotatable Bonds: 3