5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(phenoxymethyl)-1-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 690772
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: n1(c(nc(n1)COc1ccccc1)CCc1c(ncs1)C)C(C)C
• Canonical SMILES: Cc1ncsc1CCc1nc(nn1C(C)C)COc1ccccc1
• InChI: InChI=1S/C18H22N4OS/c1-13(2)22-18(10-9-16-14(3)19-12-24-16)20-17(21-22)11-23-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: BOSHTXJLHHJPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(phenoxymethyl)-1-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-isopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(phenoxymethyl)-1,2,4-triazole
• Synonyms: 1-isopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7947438
• LogD (pH = 7.4): 3.796548
• Log P: 3.796571
• Molar Refractivity: 107.391 cm^3
• Polarizability: 36.463367 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -4.27
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 7