4-({[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyridine

• ChemBase ID: 841093
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1(nc(nc1CSc1ccncc1)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CSc1ccncc1)C(C)C
• InChI: InChI=1S/C18H20N4OS/c1-13(2)18-20-17(12-24-14-8-10-19-11-9-14)22(21-18)15-6-4-5-7-16(15)23-3/h4-11,13H,12H2,1-3H3
• InChIKey: AOWHZSRAAVVVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyridine
• IUPAC Traditional name: 4-({[5-isopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}sulfanyl)pyridine
• Synonyms: 4-({[3-isopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}thio)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6921496
• LogD (pH = 7.4): 3.7965827
• Log P: 3.7981367
• Molar Refractivity: 98.572 cm^3
• Polarizability: 38.073364 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: 3.77
• LOG S: -4.9
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6