1-(2-phenylethyl)-5-(1,3-thiazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 444573
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: c1(nc(nn1CCc1ccccc1)Cn1ncnc1)c1ncsc1
• Canonical SMILES: c1ccc(cc1)CCn1nc(nc1c1cscn1)Cn1cncn1
• InChI: InChI=1S/C16H15N7S/c1-2-4-13(5-3-1)6-7-23-16(14-9-24-12-18-14)20-15(21-23)8-22-11-17-10-19-22/h1-5,9-12H,6-8H2
• InChIKey: OILVYQKOHIAEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-5-(1,3-thiazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-phenylethyl)-5-(1,3-thiazol-4-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2-phenylethyl)-5-(1,3-thiazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4489086
• LogD (pH = 7.4): 2.4491289
• Log P: 2.4491315
• Molar Refractivity: 125.6419 cm^3
• Polarizability: 34.732098 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -3.58
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6