6-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole

• ChemBase ID: 525275
• Molecular Formular: C16H12N4S
• Molecular Mass: 292.35828
• Monoisotopic Mass: 292.0782674
• SMILES: n1c([nH]nc1Cc1ccccc1)c1cc2scnc2cc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C16H12N4S/c1-2-4-11(5-3-1)8-15-18-16(20-19-15)12-6-7-13-14(9-12)21-10-17-13/h1-7,9-10H,8H2,(H,18,19,20)
• InChIKey: QIRRXJJMKKAUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-(5-benzyl-2H-1,2,4-triazol-3-yl)-1,3-benzothiazole
• Synonyms: 6-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.59
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.82

JChem

• Molar Refractivity: 94.4381 cm^3
• Polarizability: 33.19205 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.844478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0681887
• LogD (pH = 7.4): 3.9412868
• Log P: 4.070255