5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 520312
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c1(n(ncn1)Cc1ccc(cc1)OC)Cc1sc(nc1C)C
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1Cc1sc(nc1C)C
• InChI: InChI=1S/C16H18N4OS/c1-11-15(22-12(2)19-11)8-16-17-10-18-20(16)9-13-4-6-14(21-3)7-5-13/h4-7,10H,8-9H2,1-3H3
• InChIKey: ULUUALCUFNCFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
• Synonyms: 5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(4-methoxybenzyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.280707
• LogD (pH = 7.4): 2.2844124
• Log P: 2.2844598
• Molar Refractivity: 98.3986 cm^3
• Polarizability: 32.7851 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -3.68
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5