2-(ethylsulfanyl)-6-(4H-1,2,4-triazol-4-yl)-1,3-benzoxazole

• ChemBase ID: 860183
• Molecular Formular: C11H10N4OS
• Molecular Mass: 246.2883
• Monoisotopic Mass: 246.05753196
• SMILES: n1c(oc2c1ccc(n1cnnc1)c2)SCC
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)n1cnnc1
• InChI: InChI=1S/C11H10N4OS/c1-2-17-11-14-9-4-3-8(5-10(9)16-11)15-6-12-13-7-15/h3-7H,2H2,1H3
• InChIKey: NZGQQLOFKHPVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-6-(4H-1,2,4-triazol-4-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(ethylsulfanyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
• Synonyms: 2-(ethylthio)-6-(4H-1,2,4-triazol-4-yl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6879392
• LogD (pH = 7.4): 1.6880736
• Log P: 1.6880754
• Molar Refractivity: 77.9177 cm^3
• Polarizability: 26.791492 Å^3
• Polar Surface Area: 56.74 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: 1.61
• LOG S: -2.38
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3