5-(2H-1,3-benzodioxol-5-yl)-3-(thiomorpholin-4-yl)-1,2,4-triazine

• ChemBase ID: 859480
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: c1(nc(c2cc3c(OCO3)cc2)cnn1)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H14N4O2S/c1-2-12-13(20-9-19-12)7-10(1)11-8-15-17-14(16-11)18-3-5-21-6-4-18/h1-2,7-8H,3-6,9H2
• InChIKey: YHQYDLAQCVAOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-3-(thiomorpholin-4-yl)-1,2,4-triazine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-3-(thiomorpholin-4-yl)-1,2,4-triazine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-3-(4-thiomorpholinyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8741647
• LogD (pH = 7.4): 1.8742621
• Log P: 1.8742633
• Molar Refractivity: 82.8514 cm^3
• Polarizability: 31.91241 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -2.61
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 2