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

• ChemBase ID: 527608
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: c1(c2c(ccc(c2)C)C)n(ccn1)CCSc1ncn[nH]1
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1CCSc1ncn[nH]1)C
• InChI: InChI=1S/C15H17N5S/c1-11-3-4-12(2)13(9-11)14-16-5-6-20(14)7-8-21-15-17-10-18-19-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: PHTJBYFZZMKWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4291096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9989133
• LogD (pH = 7.4): 3.2927856
• Log P: 3.4104054
• Molar Refractivity: 98.4794 cm^3
• Polarizability: 33.126385 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: 2.81
• LOG S: -3.78
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5