4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}thiomorpholine

• ChemBase ID: 721852
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CCSCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCSCC1
• InChI: InChI=1S/C15H20N4OS/c1-20-15-3-2-13(9-18-4-6-21-7-5-18)8-14(15)10-19-12-16-11-17-19/h2-3,8,11-12H,4-7,9-10H2,1H3
• InChIKey: QQVFLUVGAOAUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}thiomorpholine
• Synonyms: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5975194
• LogD (pH = 7.4): 1.1080006
• Log P: 1.5839436
• Molar Refractivity: 99.1141 cm^3
• Polarizability: 33.18837 Å^3
• Polar Surface Area: 43.18 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: 0.99
• LOG S: -1.26
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5