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

• ChemBase ID: 374103
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1(n(nc(n1)CCOC)Cc1cc(ccc1)C)c1c(ncs1)C
• Canonical SMILES: COCCc1nn(c(n1)c1scnc1C)Cc1cccc(c1)C
• InChI: InChI=1S/C17H20N4OS/c1-12-5-4-6-14(9-12)10-21-17(16-13(2)18-11-23-16)19-15(20-21)7-8-22-3/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: SMIYKPRABOMNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-5-(4-methyl-1,3-thiazol-5-yl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-5-(4-methyl-1,3-thiazol-5-yl)-1-[(3-methylphenyl)methyl]-1,2,4-triazole
• Synonyms: 3-(2-methoxyethyl)-1-(3-methylbenzyl)-5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0804684
• LogD (pH = 7.4): 3.0805268
• Log P: 3.0805275
• Molar Refractivity: 114.2521 cm^3
• Polarizability: 35.33259 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -3.95
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6