4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)thiomorpholine

• ChemBase ID: 541329
• Molecular Formular: C12H16N4OS2
• Molecular Mass: 296.41164
• Monoisotopic Mass: 296.07655315
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCSCC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCSCC1
• InChI: InChI=1S/C12H16N4OS2/c1-15-9-13-14-12(15)19-11-3-2-10(17-11)8-16-4-6-18-7-5-16/h2-3,9H,4-8H2,1H3
• InChIKey: VDHLQKJTWMVOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)thiomorpholine
• IUPAC Traditional name: 4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)thiomorpholine
• Synonyms: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.044595942
• LogD (pH = 7.4): 1.303894
• Log P: 1.4430928
• Molar Refractivity: 81.8301 cm^3
• Polarizability: 30.637596 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -1.72
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4