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

• ChemBase ID: 741077
• Molecular Formular: C12H13N5S2
• Molecular Mass: 291.39512
• Monoisotopic Mass: 291.06123744
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCSc1[nH]nnc1
• Canonical SMILES: Cc1ccsc1c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C12H13N5S2/c1-9-2-6-19-11(9)12-13-3-4-17(12)5-7-18-10-8-14-16-15-10/h2-4,6,8H,5,7H2,1H3,(H,14,15,16)
• InChIKey: OWEDXHOFNNNAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.565995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3010662
• LogD (pH = 7.4): 2.3512657
• Log P: 2.5766432
• Molar Refractivity: 89.291 cm^3
• Polarizability: 30.029787 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.08
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5