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

• ChemBase ID: 582348
• Molecular Formular: C12H13N7S
• Molecular Mass: 287.34352
• Monoisotopic Mass: 287.09531445
• SMILES: c1(nnn(c1)Cc1nc2n(c1)CCS2)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H13N7S/c1-17-3-2-13-11(17)10-8-19(16-15-10)7-9-6-18-4-5-20-12(18)14-9/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: HZVAEGKHZDEYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2188718
• LogD (pH = 7.4): 1.3269725
• Log P: 1.3284645
• Molar Refractivity: 98.3078 cm^3
• Polarizability: 29.250896 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.25
• LOG S: -1.54
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 3