4-[4-(propan-2-yl)phenyl]-1-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 772154
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: n1(nnc(c1)c1ccc(cc1)C(C)C)C(c1nccs1)C
• Canonical SMILES: CC(c1ccc(cc1)c1nnn(c1)C(c1nccs1)C)C
• InChI: InChI=1S/C16H18N4S/c1-11(2)13-4-6-14(7-5-13)15-10-20(19-18-15)12(3)16-17-8-9-21-16/h4-12H,1-3H3
• InChIKey: ZJJWUBAMLAXMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)phenyl]-1-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(4-isopropylphenyl)-1-[1-(1,3-thiazol-2-yl)ethyl]-1,2,3-triazole
• Synonyms: 4-(4-isopropylphenyl)-1-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.32289
• LogD (pH = 7.4): 4.3235035
• Log P: 4.3235116
• Molar Refractivity: 95.9153 cm^3
• Polarizability: 33.630478 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.08
• LOG S: -4.86
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4