3-cyclopropyl-5-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole

• ChemBase ID: 830745
• Molecular Formular: C15H14N4S
• Molecular Mass: 282.36346
• Monoisotopic Mass: 282.09391747
• SMILES: c1(c2nc(n[nH]2)C2CC2)c(nc(s1)C)c1ccccc1
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H14N4S/c1-9-16-12(10-5-3-2-4-6-10)13(20-9)15-17-14(18-19-15)11-7-8-11/h2-6,11H,7-8H2,1H3,(H,17,18,19)
• InChIKey: YEYHDSCZFDRXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.340166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6538193
• LogD (pH = 7.4): 3.6086981
• Log P: 3.6544855
• Molar Refractivity: 90.2421 cm^3
• Polarizability: 31.750452 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -2.99
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3