4-[2-(4H-1,2,4-triazol-4-yl)benzoyl]thiomorpholine

• ChemBase ID: 436334
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: c1(C(=O)N2CCSCC2)c(n2cnnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cnnc1)N1CCSCC1
• InChI: InChI=1S/C13H14N4OS/c18-13(16-5-7-19-8-6-16)11-3-1-2-4-12(11)17-9-14-15-10-17/h1-4,9-10H,5-8H2
• InChIKey: NVPFXYCQKBSUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4H-1,2,4-triazol-4-yl)benzoyl]thiomorpholine
• IUPAC Traditional name: 4-[2-(1,2,4-triazol-4-yl)benzoyl]thiomorpholine
• Synonyms: 4-[2-(4H-1,2,4-triazol-4-yl)benzoyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43497565
• LogD (pH = 7.4): 0.43510816
• Log P: 0.43510985
• Molar Refractivity: 88.4545 cm^3
• Polarizability: 29.07167 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.12
• LOG S: -2.41
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2